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

C15H22O3 — CID 14081209

IUPAC(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one
SMILESC[C@H]1C(=O)C2=C([C@@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-10-4-5-15(10,3)11-9(12(8)17)6-14(2,7-16)13(11)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13-,14+,15+/m1/s1
InChIKeyNZWXMRFXFZBUBR-LIWPIPGMSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

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

(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one (PubChem CID 14081209) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one
PubChem CID14081209
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one
SMILESC[C@H]1C(=O)C2=C([C@@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-10-4-5-15(10,3)11-9(12(8)17)6-14(2,7-16)13(11)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13-,14+,15+/m1/s1
InChIKeyNZWXMRFXFZBUBR-LIWPIPGMSA-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 (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one?
The IUPAC name of (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one (CID 14081209) is (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one is C[C@H]1C(=O)C2=C([C@@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@@H]12.
What is the InChIKey of (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one?
The InChIKey is NZWXMRFXFZBUBR-LIWPIPGMSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-10-4-5-15(10,3)11-9(12(8)17)6-14(2,7-16)13(11)18/h8,10,13,16,18H,4-7H2,1-3H3/t8-,10+,13-,14+,15+/m1/s1.
What are the key properties of (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one?
(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-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 (2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 14081209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).