(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one

C20H32O2 — CID 135022027

IUPAC(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3CC[C@@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)10-17-14(4)18(21)11-20(17,22)13(3)6-7-16(15)19/h12-13,15-16,22H,6-11H2,1-5H3/t13-,15+,16-,19+,20+/m1/s1
InChIKeyUHLQGMSCOUMZFU-OPLZCHAUSA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds1

About (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one

(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one (PubChem CID 135022027) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one.

Molecular Properties

Compound Name(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
PubChem CID135022027
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3CC[C@@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)10-17-14(4)18(21)11-20(17,22)13(3)6-7-16(15)19/h12-13,15-16,22H,6-11H2,1-5H3/t13-,15+,16-,19+,20+/m1/s1
InChIKeyUHLQGMSCOUMZFU-OPLZCHAUSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one?
The IUPAC name of (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one (CID 135022027) is (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one.
What is the SMILES notation for (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one?
The canonical SMILES for (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one is CC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3CC[C@@H](C)[C@@]2(O)CC1=O.
What is the InChIKey of (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one?
The InChIKey is UHLQGMSCOUMZFU-OPLZCHAUSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)10-17-14(4)18(21)11-20(17,22)13(3)6-7-16(15)19/h12-13,15-16,22H,6-11H2,1-5H3/t13-,15+,16-,19+,20+/m1/s1.
What are the key properties of (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one?
(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one has a molecular weight of 304.47 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one is sourced from PubChem (CID 135022027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).