(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

C29H48O3Si — CID 139250127

IUPAC(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
SMILESCC(C)=CCC[C@H](C)C1C(=O)C=C2C[C@H]3C(CC[C@@H]3OO[Si](C)(C)C(C)(C)C)/C(C)=C\C[C@H]21
InChIInChI=1S/C29H48O3Si/c1-19(2)11-10-12-21(4)28-24-14-13-20(3)23-15-16-27(25(23)17-22(24)18-26(28)30)31-32-33(8,9)29(5,6)7/h11,13,18,21,23-25,27-28H,10,12,14-17H2,1-9H3/b20-13-/t21-,23?,24+,25-,27-,28?/m0/s1
InChIKeyPLSXVLSRKAWBPP-RJCCJRCRSA-N
MW472.79 g/mol
LogP8.20
Rot. Bonds7

About (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (PubChem CID 139250127) has the molecular formula C29H48O3Si and a molecular weight of 472.79 g/mol. Its IUPAC name is (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.

Molecular Properties

Compound Name(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
PubChem CID139250127
Molecular FormulaC29H48O3Si
Molecular Weight472.79 g/mol
Exact Mass472.34
IUPAC Name(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
SMILESCC(C)=CCC[C@H](C)C1C(=O)C=C2C[C@H]3C(CC[C@@H]3OO[Si](C)(C)C(C)(C)C)/C(C)=C\C[C@H]21
InChIInChI=1S/C29H48O3Si/c1-19(2)11-10-12-21(4)28-24-14-13-20(3)23-15-16-27(25(23)17-22(24)18-26(28)30)31-32-33(8,9)29(5,6)7/h11,13,18,21,23-25,27-28H,10,12,14-17H2,1-9H3/b20-13-/t21-,23?,24+,25-,27-,28?/m0/s1
InChIKeyPLSXVLSRKAWBPP-RJCCJRCRSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The IUPAC name of (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (CID 139250127) is (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.
What is the SMILES notation for (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The canonical SMILES for (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is CC(C)=CCC[C@H](C)C1C(=O)C=C2C[C@H]3C(CC[C@@H]3OO[Si](C)(C)C(C)(C)C)/C(C)=C\C[C@H]21.
What is the InChIKey of (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The InChIKey is PLSXVLSRKAWBPP-RJCCJRCRSA-N. The full InChI is InChI=1S/C29H48O3Si/c1-19(2)11-10-12-21(4)28-24-14-13-20(3)23-15-16-27(25(23)17-22(24)18-26(28)30)31-32-33(8,9)29(5,6)7/h11,13,18,21,23-25,27-28H,10,12,14-17H2,1-9H3/b20-13-/t21-,23?,24+,25-,27-,28?/m0/s1.
What are the key properties of (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one has a molecular weight of 472.79 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is sourced from PubChem (CID 139250127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).