(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

C20H36O3Si2 — CID 10762366

IUPAC(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O[Si](C)(C)C)[C@]1(C)CC(=O)C=C1[C@H]2O[Si](C)(C)C
InChIInChI=1S/C20H36O3Si2/c1-19(2)12-14-16(18(19)23-25(7,8)9)20(3)11-13(21)10-15(20)17(14)22-24(4,5)6/h10,14,16-18H,11-12H2,1-9H3/t14-,16-,17-,18+,20+/m0/s1
InChIKeyTVOFZYZQJOCRQC-AACLIANESA-N
MW380.68 g/mol
LogP5.01
Rot. Bonds4

About (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 10762366) has the molecular formula C20H36O3Si2 and a molecular weight of 380.68 g/mol. Its IUPAC name is (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID10762366
Molecular FormulaC20H36O3Si2
Molecular Weight380.68 g/mol
Exact Mass380.22
IUPAC Name(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O[Si](C)(C)C)[C@]1(C)CC(=O)C=C1[C@H]2O[Si](C)(C)C
InChIInChI=1S/C20H36O3Si2/c1-19(2)12-14-16(18(19)23-25(7,8)9)20(3)11-13(21)10-15(20)17(14)22-24(4,5)6/h10,14,16-18H,11-12H2,1-9H3/t14-,16-,17-,18+,20+/m0/s1
InChIKeyTVOFZYZQJOCRQC-AACLIANESA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one with MolForge

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Related Compounds

3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
CID 101453808
(1R,3R,4R)-1-ethenyl-7,7-dimethyl-3-trimethylsilyloxybicyclo[2.2.1]heptan-2-one
CID 99772779
(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
CID 11564556
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10541205
3,4,4,6,6-pentamethylcyclohept-2-en-1-one
CID 145158727
(4aR,7R,8S,8aR)-2,2-dimethyl-7,8-bis(trimethylsilyloxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 18664174
3-cyclohexyl-5,5-dimethylcyclohex-2-en-1-one
CID 14911322
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70637638
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 10762366) is (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is CC1(C)C[C@H]2[C@@H]([C@H]1O[Si](C)(C)C)[C@]1(C)CC(=O)C=C1[C@H]2O[Si](C)(C)C.
What is the InChIKey of (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is TVOFZYZQJOCRQC-AACLIANESA-N. The full InChI is InChI=1S/C20H36O3Si2/c1-19(2)12-14-16(18(19)23-25(7,8)9)20(3)11-13(21)10-15(20)17(14)22-24(4,5)6/h10,14,16-18H,11-12H2,1-9H3/t14-,16-,17-,18+,20+/m0/s1.
What are the key properties of (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 380.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 10762366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).