[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate

C22H36O4 — CID 163010084

IUPAC[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\COC(C)=O)CC[C@@H]1O)CC[C@]2(C)O
InChIInChI=1S/C22H36O4/c1-15-6-11-20-21(3,4)18(12-13-22(20,5)25)9-7-17(8-10-19(15)24)14-26-16(2)23/h7,18-20,24-25H,1,6,8-14H2,2-5H3/b17-7-/t18-,19+,20+,22+/m1/s1
InChIKeyGJIRORGIXAOOPP-HMJBALJOSA-N
MW364.53 g/mol
LogP4.16
Rot. Bonds2

About [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate

[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate (PubChem CID 163010084) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate
PubChem CID163010084
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\COC(C)=O)CC[C@@H]1O)CC[C@]2(C)O
InChIInChI=1S/C22H36O4/c1-15-6-11-20-21(3,4)18(12-13-22(20,5)25)9-7-17(8-10-19(15)24)14-26-16(2)23/h7,18-20,24-25H,1,6,8-14H2,2-5H3/b17-7-/t18-,19+,20+,22+/m1/s1
InChIKeyGJIRORGIXAOOPP-HMJBALJOSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate?
The IUPAC name of [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate (CID 163010084) is [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate.
What is the SMILES notation for [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate?
The canonical SMILES for [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate is C=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\COC(C)=O)CC[C@@H]1O)CC[C@]2(C)O.
What is the InChIKey of [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate?
The InChIKey is GJIRORGIXAOOPP-HMJBALJOSA-N. The full InChI is InChI=1S/C22H36O4/c1-15-6-11-20-21(3,4)18(12-13-22(20,5)25)9-7-17(8-10-19(15)24)14-26-16(2)23/h7,18-20,24-25H,1,6,8-14H2,2-5H3/b17-7-/t18-,19+,20+,22+/m1/s1.
What are the key properties of [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate?
[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate has a molecular weight of 364.53 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate is sourced from PubChem (CID 163010084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).