(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one

C15H22O2 — CID 139591292

IUPAC(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1(C)C[C@@H]2C3=C(CO)CC[C@@]3(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1
InChIKeyHGQHREUJQQAMKD-FIXISWKDSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds1

About (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one

(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one (PubChem CID 139591292) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
PubChem CID139591292
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1(C)C[C@@H]2C3=C(CO)CC[C@@]3(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1
InChIKeyHGQHREUJQQAMKD-FIXISWKDSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one (CID 139591292) is (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one is CC1(C)C[C@@H]2C3=C(CO)CC[C@@]3(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The InChIKey is HGQHREUJQQAMKD-FIXISWKDSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1.
What are the key properties of (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
(3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 139591292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).