[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate

C19H28O5 — CID 162945618

IUPAC[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@H]2C[C@]3(C)[C@H](OC(C)=O)CC(C)(C)[C@@H]3[C@@]12O
InChIInChI=1S/C19H28O5/c1-10-14(23-11(2)20)7-13-8-18(6)15(24-12(3)21)9-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3/t13-,14-,15+,16-,18+,19+/m0/s1
InChIKeyCLIPYJQRTQNGAM-MUTRFQPFSA-N
MW336.43 g/mol
LogP2.61
Rot. Bonds2

About [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate

[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate (PubChem CID 162945618) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
PubChem CID162945618
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@H]2C[C@]3(C)[C@H](OC(C)=O)CC(C)(C)[C@@H]3[C@@]12O
InChIInChI=1S/C19H28O5/c1-10-14(23-11(2)20)7-13-8-18(6)15(24-12(3)21)9-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3/t13-,14-,15+,16-,18+,19+/m0/s1
InChIKeyCLIPYJQRTQNGAM-MUTRFQPFSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate with MolForge

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Related Compounds

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CID 163023701
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CID 98504176
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
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(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
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[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
[(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162882922
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
CID 12027034
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[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
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[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate?
The IUPAC name of [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate (CID 162945618) is [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate.
What is the SMILES notation for [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate?
The canonical SMILES for [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate is C=C1[C@@H](OC(C)=O)C[C@H]2C[C@]3(C)[C@H](OC(C)=O)CC(C)(C)[C@@H]3[C@@]12O.
What is the InChIKey of [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate?
The InChIKey is CLIPYJQRTQNGAM-MUTRFQPFSA-N. The full InChI is InChI=1S/C19H28O5/c1-10-14(23-11(2)20)7-13-8-18(6)15(24-12(3)21)9-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3/t13-,14-,15+,16-,18+,19+/m0/s1.
What are the key properties of [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate?
[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate has a molecular weight of 336.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate is sourced from PubChem (CID 162945618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).