(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one

C51H86O13Si2 — CID 134973908

IUPAC(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one
SMILESCOCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)C3=C(OC)[C@@]4(CC(C(OC)OC)=C[C@H](OCOC)[C@H]4/C=C(\C)COCOCC[Si](C)(C)C)OC3=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C51H86O13Si2/c1-33(29-60-32-59-23-24-65(14,15)16)25-40-41(61-30-54-9)27-37(48(57-12)58-13)28-51(40)46(56-11)42(47(53)64-51)45(52)50(8)39(34(2)21-22-63-66(17,18)49(5,6)7)20-19-38-43(50)35(3)26-36(4)44(38)62-31-55-10/h19-21,25,27,35-36,38-41,43-44,48H,22-24,26,28-32H2,1-18H3/b33-25+,34-21+/t35-,36-,38-,39-,40+,41-,43+,44-,50+,51-/m0/s1
InChIKeyYRDQSSAAWONPMW-XTWLDSEESA-N
MW963.41 g/mol
LogP9.64
Rot. Bonds24

About (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one

(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one (PubChem CID 134973908) has the molecular formula C51H86O13Si2 and a molecular weight of 963.41 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one
PubChem CID134973908
Molecular FormulaC51H86O13Si2
Molecular Weight963.41 g/mol
Exact Mass962.56
IUPAC Name(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one
SMILESCOCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)C3=C(OC)[C@@]4(CC(C(OC)OC)=C[C@H](OCOC)[C@H]4/C=C(\C)COCOCC[Si](C)(C)C)OC3=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C51H86O13Si2/c1-33(29-60-32-59-23-24-65(14,15)16)25-40-41(61-30-54-9)27-37(48(57-12)58-13)28-51(40)46(56-11)42(47(53)64-51)45(52)50(8)39(34(2)21-22-63-66(17,18)49(5,6)7)20-19-38-43(50)35(3)26-36(4)44(38)62-31-55-10/h19-21,25,27,35-36,38-41,43-44,48H,22-24,26,28-32H2,1-18H3/b33-25+,34-21+/t35-,36-,38-,39-,40+,41-,43+,44-,50+,51-/m0/s1
InChIKeyYRDQSSAAWONPMW-XTWLDSEESA-N
XLogP9.64
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.41
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one?
The IUPAC name of (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one (CID 134973908) is (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one.
What is the SMILES notation for (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one?
The canonical SMILES for (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one is COCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)C3=C(OC)[C@@]4(CC(C(OC)OC)=C[C@H](OCOC)[C@H]4/C=C(\C)COCOCC[Si](C)(C)C)OC3=O)[C@@H]2[C@@H](C)C[C@@H]1C.
What is the InChIKey of (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one?
The InChIKey is YRDQSSAAWONPMW-XTWLDSEESA-N. The full InChI is InChI=1S/C51H86O13Si2/c1-33(29-60-32-59-23-24-65(14,15)16)25-40-41(61-30-54-9)27-37(48(57-12)58-13)28-51(40)46(56-11)42(47(53)64-51)45(52)50(8)39(34(2)21-22-63-66(17,18)49(5,6)7)20-19-38-43(50)35(3)26-36(4)44(38)62-31-55-10/h19-21,25,27,35-36,38-41,43-44,48H,22-24,26,28-32H2,1-18H3/b33-25+,34-21+/t35-,36-,38-,39-,40+,41-,43+,44-,50+,51-/m0/s1.
What are the key properties of (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one?
(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one has a molecular weight of 963.41 g/mol, XLogP of 9.64, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one is sourced from PubChem (CID 134973908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).