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

C15H22O3 — CID 139590391

IUPAC(3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H](C1)C1=C(CO)C(=O)C[C@]1(C)[C@H]2O
InChIInChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9+,13+,15+/m1/s1
InChIKeyQJAIMGJBAMBCNO-OFLPOECMSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

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

(3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 139590391) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID139590391
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H](C1)C1=C(CO)C(=O)C[C@]1(C)[C@H]2O
InChIInChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9+,13+,15+/m1/s1
InChIKeyQJAIMGJBAMBCNO-OFLPOECMSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one with MolForge

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Related Compounds

Pentalenic acid
CID 10988713
Chondroterpene B
CID 139589725
(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
CID 24862283
Chondroterpene C
CID 139589726
Hirsutenol A
CID 636776
Cucumin H
CID 10681203
Cucumin F
CID 10752178
Cucumin G
CID 10752179
Xeromphalinone C
CID 46217878
Xeromphalinone D
CID 46217879
Chondrosterin E
CID 139583666
Chondrosterin C
CID 139586332

Frequently Asked Questions

What is the IUPAC name of (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 139590391) is (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is CC1(C)C[C@H]2[C@@H](C1)C1=C(CO)C(=O)C[C@]1(C)[C@H]2O.
What is the InChIKey of (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is QJAIMGJBAMBCNO-OFLPOECMSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9+,13+,15+/m1/s1.
What are the key properties of (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 139590391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).