(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one

C42H84O5Si3 — CID 140658609

IUPAC(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C42H84O5Si3/c1-31(29-34(4)38(47-50(19,20)42(12,13)14)30-35(5)45-48(15,16)40(6,7)8)28-33(3)36-25-22-21-24-32(2)37(26-23-27-39(43)44-36)46-49(17,18)41(9,10)11/h21-22,29,32-38H,23-28,30H2,1-20H3/b22-21-,31-29+/t32-,33-,34+,35+,36+,37-,38+/m0/s1
InChIKeyGNVHUNSQGIMWTF-SYZCVIRDSA-N
MW753.39 g/mol
LogP13.24
Rot. Bonds13

About (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one

(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 140658609) has the molecular formula C42H84O5Si3 and a molecular weight of 753.39 g/mol. Its IUPAC name is (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one
PubChem CID140658609
Molecular FormulaC42H84O5Si3
Molecular Weight753.39 g/mol
Exact Mass752.56
IUPAC Name(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C42H84O5Si3/c1-31(29-34(4)38(47-50(19,20)42(12,13)14)30-35(5)45-48(15,16)40(6,7)8)28-33(3)36-25-22-21-24-32(2)37(26-23-27-39(43)44-36)46-49(17,18)41(9,10)11/h21-22,29,32-38H,23-28,30H2,1-20H3/b22-21-,31-29+/t32-,33-,34+,35+,36+,37-,38+/m0/s1
InChIKeyGNVHUNSQGIMWTF-SYZCVIRDSA-N
XLogP13.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.39
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one with MolForge

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Related Compounds

(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
CID 11768053
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
(4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 21722574
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271

Frequently Asked Questions

What is the IUPAC name of (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one (CID 140658609) is (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one is C/C(=C\[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1.
What is the InChIKey of (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is GNVHUNSQGIMWTF-SYZCVIRDSA-N. The full InChI is InChI=1S/C42H84O5Si3/c1-31(29-34(4)38(47-50(19,20)42(12,13)14)30-35(5)45-48(15,16)40(6,7)8)28-33(3)36-25-22-21-24-32(2)37(26-23-27-39(43)44-36)46-49(17,18)41(9,10)11/h21-22,29,32-38H,23-28,30H2,1-20H3/b22-21-,31-29+/t32-,33-,34+,35+,36+,37-,38+/m0/s1.
What are the key properties of (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one?
(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 753.39 g/mol, XLogP of 13.24, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 140658609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).