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

C15H22O3 — CID 15834289

IUPAC(2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h9-11,16-17H,4-7H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyJMCRLYORYXAMMG-CDYMVBJSSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

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

(2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (PubChem CID 15834289) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
PubChem CID15834289
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h9-11,16-17H,4-7H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyJMCRLYORYXAMMG-CDYMVBJSSA-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 (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The IUPAC name of (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (CID 15834289) is (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is CC1=C2[C@@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O.
What is the InChIKey of (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The InChIKey is JMCRLYORYXAMMG-CDYMVBJSSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h9-11,16-17H,4-7H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1.
What are the key properties of (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
(2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-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 (2S,4aR,6S,7aS,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 15834289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).