(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

C15H20O2 — CID 11770332

IUPAC(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C=C2C(=O)C(CO)=C3CC[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/h6,12,16H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1
InChIKeyZLGGVPMOVRRRMZ-WFASDCNBSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds1

About (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (PubChem CID 11770332) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
PubChem CID11770332
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C=C2C(=O)C(CO)=C3CC[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/h6,12,16H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1
InChIKeyZLGGVPMOVRRRMZ-WFASDCNBSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The IUPAC name of (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (CID 11770332) is (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is CC1(C)C=C2C(=O)C(CO)=C3CC[C@]3(C)[C@H]2C1.
What is the InChIKey of (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The InChIKey is ZLGGVPMOVRRRMZ-WFASDCNBSA-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/h6,12,16H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
(7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one has a molecular weight of 232.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 11770332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).