(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C31H58O2Si2 — CID 56980203

IUPAC(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=C[C@H](C[C@H](C)CCCC)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C31H58O2Si2/c1-14-15-16-22(2)19-24(34(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)33-35(12,13)31(7,8)9/h17-18,22,24-28H,3,14-16,19-21H2,1-2,4-13H3/t22-,24-,25+,26+,27+,28-/m1/s1
InChIKeyRKMAIIVXAHNKQJ-WQVNUOIJSA-N
MW518.98 g/mol
LogP9.81
Rot. Bonds10

About (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 56980203) has the molecular formula C31H58O2Si2 and a molecular weight of 518.98 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID56980203
Molecular FormulaC31H58O2Si2
Molecular Weight518.98 g/mol
Exact Mass518.40
IUPAC Name(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=C[C@H](C[C@H](C)CCCC)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C31H58O2Si2/c1-14-15-16-22(2)19-24(34(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)33-35(12,13)31(7,8)9/h17-18,22,24-28H,3,14-16,19-21H2,1-2,4-13H3/t22-,24-,25+,26+,27+,28-/m1/s1
InChIKeyRKMAIIVXAHNKQJ-WQVNUOIJSA-N
XLogP9.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione
CID 10925261
1-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]propan-2-one
CID 11301783
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde
CID 134886572
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134939202
(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134982897
(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one
CID 166445994
(5S,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10619951
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 11526258
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850308

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 56980203) is (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](C=C[C@H](C[C@H](C)CCCC)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is RKMAIIVXAHNKQJ-WQVNUOIJSA-N. The full InChI is InChI=1S/C31H58O2Si2/c1-14-15-16-22(2)19-24(34(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)33-35(12,13)31(7,8)9/h17-18,22,24-28H,3,14-16,19-21H2,1-2,4-13H3/t22-,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 518.98 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 56980203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).