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

C15H22O2 — CID 24862283

IUPAC(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
SMILESCC1(C)CC[C@@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-,13-,15-/m0/s1
InChIKeyNTWAILWJIBFQKE-FGEZKYSXSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds1

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

(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one (PubChem CID 24862283) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
PubChem CID24862283
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
SMILESCC1(C)CC[C@@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-,13-,15-/m0/s1
InChIKeyNTWAILWJIBFQKE-FGEZKYSXSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one?
The IUPAC name of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one (CID 24862283) is (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one is CC1(C)CC[C@@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@@H]12.
What is the InChIKey of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one?
The InChIKey is NTWAILWJIBFQKE-FGEZKYSXSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-,13-,15-/m0/s1.
What are the key properties of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one?
(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-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 (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one is sourced from PubChem (CID 24862283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).