[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate

C23H32O4 — CID 42636549

IUPAC[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate
SMILESC=C1[C@H]2[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO
InChIInChI=1S/C23H32O4/c1-14-6-8-17(9-7-14)21(26)27-18-12-15(2)22(4)10-11-23(5,19(25)13-24)20(18)16(22)3/h6-9,15,18-20,24-25H,3,10-13H2,1-2,4-5H3/t15-,18+,19-,20+,22+,23-/m1/s1
InChIKeyDUPCJNAKWYCFIZ-IIVJCCGLSA-N
MW372.51 g/mol
LogP3.89
Rot. Bonds4

About [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate

[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate (PubChem CID 42636549) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate
PubChem CID42636549
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate
SMILESC=C1[C@H]2[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO
InChIInChI=1S/C23H32O4/c1-14-6-8-17(9-7-14)21(26)27-18-12-15(2)22(4)10-11-23(5,19(25)13-24)20(18)16(22)3/h6-9,15,18-20,24-25H,3,10-13H2,1-2,4-5H3/t15-,18+,19-,20+,22+,23-/m1/s1
InChIKeyDUPCJNAKWYCFIZ-IIVJCCGLSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate?
The IUPAC name of [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate (CID 42636549) is [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate.
What is the SMILES notation for [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate?
The canonical SMILES for [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate is C=C1[C@H]2[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO.
What is the InChIKey of [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate?
The InChIKey is DUPCJNAKWYCFIZ-IIVJCCGLSA-N. The full InChI is InChI=1S/C23H32O4/c1-14-6-8-17(9-7-14)21(26)27-18-12-15(2)22(4)10-11-23(5,19(25)13-24)20(18)16(22)3/h6-9,15,18-20,24-25H,3,10-13H2,1-2,4-5H3/t15-,18+,19-,20+,22+,23-/m1/s1.
What are the key properties of [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate?
[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate has a molecular weight of 372.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate is sourced from PubChem (CID 42636549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).