(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one

C15H22O3 — CID 100927703

IUPAC(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@@]2(O)C[C@@](C)(CO)C[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-9-10-4-5-14(10,3)15(18)7-13(2,8-16)6-11(15)12(9)17/h11,16,18H,4-8H2,1-3H3/t11-,13-,14-,15+/m0/s1
InChIKeyZPIZSKXOKGRTNT-CYUUQNCZSA-N
MW250.34 g/mol
LogP1.83
Rot. Bonds1

About (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one

(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one (PubChem CID 100927703) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
PubChem CID100927703
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@@]2(O)C[C@@](C)(CO)C[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-9-10-4-5-14(10,3)15(18)7-13(2,8-16)6-11(15)12(9)17/h11,16,18H,4-8H2,1-3H3/t11-,13-,14-,15+/m0/s1
InChIKeyZPIZSKXOKGRTNT-CYUUQNCZSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The IUPAC name of (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one (CID 100927703) is (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one.
What is the SMILES notation for (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The canonical SMILES for (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one is CC1=C2CC[C@]2(C)[C@@]2(O)C[C@@](C)(CO)C[C@H]2C1=O.
What is the InChIKey of (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The InChIKey is ZPIZSKXOKGRTNT-CYUUQNCZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-10-4-5-14(10,3)15(18)7-13(2,8-16)6-11(15)12(9)17/h11,16,18H,4-8H2,1-3H3/t11-,13-,14-,15+/m0/s1.
What are the key properties of (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
(4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one has a molecular weight of 250.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one is sourced from PubChem (CID 100927703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).