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

C14H20O3 — CID 46217878

IUPAC(3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CC(=O)C(CO)=C3[C@@H]2C1
InChIInChI=1S/C14H20O3/c1-13(2)3-8-4-14(17)6-11(16)10(7-15)12(14)9(8)5-13/h8-9,15,17H,3-7H2,1-2H3/t8-,9-,14-/m1/s1
InChIKeyADPJPBKATZDANX-RFXMVYNHSA-N
MW236.31 g/mol
LogP1.44
Rot. Bonds1

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

(3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 46217878) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID46217878
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CC(=O)C(CO)=C3[C@@H]2C1
InChIInChI=1S/C14H20O3/c1-13(2)3-8-4-14(17)6-11(16)10(7-15)12(14)9(8)5-13/h8-9,15,17H,3-7H2,1-2H3/t8-,9-,14-/m1/s1
InChIKeyADPJPBKATZDANX-RFXMVYNHSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one
CID 52951744
Fusicoauritone
CID 16059571
(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
CID 24862283
Hirsutenol A
CID 636776
Cucumin F
CID 10752178
Cucumin G
CID 10752179
Xeromphalinone D
CID 46217879
Chondrosterin E
CID 139583666
Chondrosterin C
CID 139586332
Hirsutanol D
CID 10704869
(3R,3aR,4R,7aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
CID 15538240
4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
CID 22297383

Frequently Asked Questions

What is the IUPAC name of (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 46217878) is (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is CC1(C)C[C@@H]2C[C@@]3(O)CC(=O)C(CO)=C3[C@@H]2C1.
What is the InChIKey of (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is ADPJPBKATZDANX-RFXMVYNHSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)3-8-4-14(17)6-11(16)10(7-15)12(14)9(8)5-13/h8-9,15,17H,3-7H2,1-2H3/t8-,9-,14-/m1/s1.
What are the key properties of (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aR,7aR)-7a-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 46217878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).