(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol

C32H56O5Si — CID 10973645

IUPAC(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1
InChIInChI=1S/C32H56O5Si/c1-11-13-19-31(29(12-2)36-38(9,10)30(6,7)8)21-22-32(37-31)20-18-25(4)28(35-32)17-15-24(3)14-16-27(34)26(5)23-33/h2,14-16,25-29,33-34H,11,13,17-23H2,1,3-10H3/b16-14+,24-15+/t25-,26-,27-,28+,29-,31+,32-/m0/s1
InChIKeyZNFMBONKGXECRL-RPUFLPBBSA-N
MW548.88 g/mol
LogP7.14
Rot. Bonds12

About (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol

(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol (PubChem CID 10973645) has the molecular formula C32H56O5Si and a molecular weight of 548.88 g/mol. Its IUPAC name is (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
PubChem CID10973645
Molecular FormulaC32H56O5Si
Molecular Weight548.88 g/mol
Exact Mass548.39
IUPAC Name(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1
InChIInChI=1S/C32H56O5Si/c1-11-13-19-31(29(12-2)36-38(9,10)30(6,7)8)21-22-32(37-31)20-18-25(4)28(35-32)17-15-24(3)14-16-27(34)26(5)23-33/h2,14-16,25-29,33-34H,11,13,17-23H2,1,3-10H3/b16-14+,24-15+/t25-,26-,27-,28+,29-,31+,32-/m0/s1
InChIKeyZNFMBONKGXECRL-RPUFLPBBSA-N
XLogP7.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol with MolForge

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Related Compounds

(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
(1r,3s,7s,10s,11z,13s,14r)-11-(t-Butyl-dimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-10-ol
CID 129757540
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
CID 134839778
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527
[(1R,5R,7R,8R)-8-(methoxymethoxy)-7-(methoxymethoxymethyl)-7-methyl-5-(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]oct-3-en-4-yl]methanol
CID 162406230
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10051726
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10323728
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
CID 10865467
(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol
CID 10974848

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The IUPAC name of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol (CID 10973645) is (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol.
What is the SMILES notation for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The canonical SMILES for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1.
What is the InChIKey of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The InChIKey is ZNFMBONKGXECRL-RPUFLPBBSA-N. The full InChI is InChI=1S/C32H56O5Si/c1-11-13-19-31(29(12-2)36-38(9,10)30(6,7)8)21-22-32(37-31)20-18-25(4)28(35-32)17-15-24(3)14-16-27(34)26(5)23-33/h2,14-16,25-29,33-34H,11,13,17-23H2,1,3-10H3/b16-14+,24-15+/t25-,26-,27-,28+,29-,31+,32-/m0/s1.
What are the key properties of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol has a molecular weight of 548.88 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol is sourced from PubChem (CID 10973645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).