(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

C15H22O3 — CID 101348080

IUPAC(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13+,15-/m1/s1
InChIKeyVDVUBXWVLRLNLQ-XGUWZRRLSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

About (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (PubChem CID 101348080) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.

Molecular Properties

Compound Name(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
PubChem CID101348080
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13+,15-/m1/s1
InChIKeyVDVUBXWVLRLNLQ-XGUWZRRLSA-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 (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The IUPAC name of (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (CID 101348080) is (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.
What is the SMILES notation for (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The canonical SMILES for (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is CC1(C)C[C@H]2[C@H](O)C(CO)=C3C(=O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The InChIKey is VDVUBXWVLRLNLQ-XGUWZRRLSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13+,15-/m1/s1.
What are the key properties of (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
(4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-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 (4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is sourced from PubChem (CID 101348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).