(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one

C20H32O2 — CID 52951743

IUPAC(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)10-17(21)18(20)13(3)6-7-16(15)19/h10,12-13,15-16,18,22H,6-9,11H2,1-5H3/t13-,15+,16-,18-,19+,20+/m0/s1
InChIKeyDJXIIUFLBYBOFZ-IKSQAYNDSA-N
MW304.47 g/mol
LogP4.37
Rot. Bonds1

About (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one

(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one (PubChem CID 52951743) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one.

Molecular Properties

Compound Name(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one
PubChem CID52951743
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)10-17(21)18(20)13(3)6-7-16(15)19/h10,12-13,15-16,18,22H,6-9,11H2,1-5H3/t13-,15+,16-,18-,19+,20+/m0/s1
InChIKeyDJXIIUFLBYBOFZ-IKSQAYNDSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one?
The IUPAC name of (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one (CID 52951743) is (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one.
What is the SMILES notation for (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one?
The canonical SMILES for (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one is CC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O.
What is the InChIKey of (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one?
The InChIKey is DJXIIUFLBYBOFZ-IKSQAYNDSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)10-17(21)18(20)13(3)6-7-16(15)19/h10,12-13,15-16,18,22H,6-9,11H2,1-5H3/t13-,15+,16-,18-,19+,20+/m0/s1.
What are the key properties of (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one?
(1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one has a molecular weight of 304.47 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-4-en-6-one is sourced from PubChem (CID 52951743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).