(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one

C35H62O5Si — CID 134878731

IUPAC(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H]2C[C@@H](C)OC3(CCCC3)O2)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C35H62O5Si/c1-25(16-18-30-24-29(5)38-35(39-30)20-11-12-21-35)22-27(3)31-19-17-26(2)23-28(4)32(14-13-15-33(36)37-31)40-41(9,10)34(6,7)8/h16-17,27-32H,11-15,18-24H2,1-10H3/b25-16+,26-17+/t27-,28-,29+,30-,31+,32-/m0/s1
InChIKeyYMSCUKGURKIUNS-STPQIPJSSA-N
MW590.96 g/mol
LogP9.66
Rot. Bonds7

About (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one

(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 134878731) has the molecular formula C35H62O5Si and a molecular weight of 590.96 g/mol. Its IUPAC name is (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID134878731
Molecular FormulaC35H62O5Si
Molecular Weight590.96 g/mol
Exact Mass590.44
IUPAC Name(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H]2C[C@@H](C)OC3(CCCC3)O2)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C35H62O5Si/c1-25(16-18-30-24-29(5)38-35(39-30)20-11-12-21-35)22-27(3)31-19-17-26(2)23-28(4)32(14-13-15-33(36)37-31)40-41(9,10)34(6,7)8/h16-17,27-32H,11-15,18-24H2,1-10H3/b25-16+,26-17+/t27-,28-,29+,30-,31+,32-/m0/s1
InChIKeyYMSCUKGURKIUNS-STPQIPJSSA-N
XLogP9.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.96
LogP ≤ 59.66
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,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(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
(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
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480155
2-[3-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]acetic acid
CID 69581839

Frequently Asked Questions

What is the IUPAC name of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one (CID 134878731) is (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one is C/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H]2C[C@@H](C)OC3(CCCC3)O2)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1.
What is the InChIKey of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is YMSCUKGURKIUNS-STPQIPJSSA-N. The full InChI is InChI=1S/C35H62O5Si/c1-25(16-18-30-24-29(5)38-35(39-30)20-11-12-21-35)22-27(3)31-19-17-26(2)23-28(4)32(14-13-15-33(36)37-31)40-41(9,10)34(6,7)8/h16-17,27-32H,11-15,18-24H2,1-10H3/b25-16+,26-17+/t27-,28-,29+,30-,31+,32-/m0/s1.
What are the key properties of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one?
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 590.96 g/mol, XLogP of 9.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 134878731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).