(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one

C16H22O5 — CID 10780128

IUPAC(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one
SMILESC=C1C[C@H]2CCC[C@@H](OC)[C@]23C(OC)=C(OC)C(=O)[C@]13O
InChIInChI=1S/C16H22O5/c1-9-8-10-6-5-7-11(19-2)15(10)14(21-4)12(20-3)13(17)16(9,15)18/h10-11,18H,1,5-8H2,2-4H3/t10-,11-,15+,16-/m1/s1
InChIKeyAIJQRVJORIIPIW-NSLUBLRVSA-N
MW294.35 g/mol
LogP1.57
Rot. Bonds3

About (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one

(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one (PubChem CID 10780128) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one.

Molecular Properties

Compound Name(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one
PubChem CID10780128
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one
SMILESC=C1C[C@H]2CCC[C@@H](OC)[C@]23C(OC)=C(OC)C(=O)[C@]13O
InChIInChI=1S/C16H22O5/c1-9-8-10-6-5-7-11(19-2)15(10)14(21-4)12(20-3)13(17)16(9,15)18/h10-11,18H,1,5-8H2,2-4H3/t10-,11-,15+,16-/m1/s1
InChIKeyAIJQRVJORIIPIW-NSLUBLRVSA-N
XLogP1.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 25240565
(1R,5S,6S,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240564
(1R,5S,6R,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 10538809
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CID 10757129
(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one
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1-cyclobutyl-3-methoxycyclohexan-1-ol
CID 106873805
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-cyclopropyl-3-hydroxyisoindol-1-one
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CID 66366854
2-methoxy-1-(2-methoxyphenyl)cyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one?
The IUPAC name of (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one (CID 10780128) is (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one.
What is the SMILES notation for (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one?
The canonical SMILES for (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one is C=C1C[C@H]2CCC[C@@H](OC)[C@]23C(OC)=C(OC)C(=O)[C@]13O.
What is the InChIKey of (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one?
The InChIKey is AIJQRVJORIIPIW-NSLUBLRVSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-8-10-6-5-7-11(19-2)15(10)14(21-4)12(20-3)13(17)16(9,15)18/h10-11,18H,1,5-8H2,2-4H3/t10-,11-,15+,16-/m1/s1.
What are the key properties of (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one?
(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one has a molecular weight of 294.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one is sourced from PubChem (CID 10780128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).