(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one

C15H20O2 — CID 71473389

IUPAC(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C[C@H]2C(=O)C(CO)=C3C=C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H20O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12,16H,6-8H2,1-3H3/t9-,12+,15+/m1/s1
InChIKeyZGTZSGIXXBGDHD-LYSGOOTNSA-N
MW232.32 g/mol
LogP2.49
Rot. Bonds1

About (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one

(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one (PubChem CID 71473389) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one
PubChem CID71473389
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C[C@H]2C(=O)C(CO)=C3C=C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H20O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12,16H,6-8H2,1-3H3/t9-,12+,15+/m1/s1
InChIKeyZGTZSGIXXBGDHD-LYSGOOTNSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one with MolForge

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(1R,4R,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The IUPAC name of (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one (CID 71473389) is (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one is CC1(C)C[C@H]2C(=O)C(CO)=C3C=C[C@]3(C)[C@H]2C1.
What is the InChIKey of (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The InChIKey is ZGTZSGIXXBGDHD-LYSGOOTNSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12,16H,6-8H2,1-3H3/t9-,12+,15+/m1/s1.
What are the key properties of (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one?
(4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one has a molecular weight of 232.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 71473389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).