(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one

C19H32O3 — CID 162925625

IUPAC(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one
SMILESCC(C)[C@H]1CC[C@]23C(=O)[C@@H](C)[C@@](C)(O)CC[C@@]2(O)CC[C@]13C
InChIInChI=1S/C19H32O3/c1-12(2)14-6-7-19-15(20)13(3)17(5,21)9-11-18(19,22)10-8-16(14,19)4/h12-14,21-22H,6-11H2,1-5H3/t13-,14-,16-,17+,18+,19-/m1/s1
InChIKeyJDTYJLMSDVUDNO-UKSCXKOUSA-N
MW308.46 g/mol
LogP3.32
Rot. Bonds1

About (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one

(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one (PubChem CID 162925625) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one.

Molecular Properties

Compound Name(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one
PubChem CID162925625
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one
SMILESCC(C)[C@H]1CC[C@]23C(=O)[C@@H](C)[C@@](C)(O)CC[C@@]2(O)CC[C@]13C
InChIInChI=1S/C19H32O3/c1-12(2)14-6-7-19-15(20)13(3)17(5,21)9-11-18(19,22)10-8-16(14,19)4/h12-14,21-22H,6-11H2,1-5H3/t13-,14-,16-,17+,18+,19-/m1/s1
InChIKeyJDTYJLMSDVUDNO-UKSCXKOUSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one?
The IUPAC name of (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one (CID 162925625) is (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one.
What is the SMILES notation for (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one?
The canonical SMILES for (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one is CC(C)[C@H]1CC[C@]23C(=O)[C@@H](C)[C@@](C)(O)CC[C@@]2(O)CC[C@]13C.
What is the InChIKey of (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one?
The InChIKey is JDTYJLMSDVUDNO-UKSCXKOUSA-N. The full InChI is InChI=1S/C19H32O3/c1-12(2)14-6-7-19-15(20)13(3)17(5,21)9-11-18(19,22)10-8-16(14,19)4/h12-14,21-22H,6-11H2,1-5H3/t13-,14-,16-,17+,18+,19-/m1/s1.
What are the key properties of (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one?
(1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one has a molecular weight of 308.46 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8S,11S,12S)-8,11-dihydroxy-5,11,12-trimethyl-4-propan-2-yltricyclo[6.5.0.01,5]tridecan-13-one is sourced from PubChem (CID 162925625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).