methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate

C21H34O5 — CID 24970576

IUPACmethyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C/C=C(\C)[C@@H](O)C1
InChIInChI=1S/C21H34O5/c1-14-7-6-8-15(2)18(22)13-17(16(3)20(24)26-5)11-12-21(4,25)19(23)10-9-14/h7-8,17-19,22-23,25H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t17-,18+,19+,21-/m1/s1
InChIKeyNULPWFRFJXKLME-BJLPOFMISA-N
MW366.50 g/mol
LogP3.05
Rot. Bonds2

About methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate

methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate (PubChem CID 24970576) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate
PubChem CID24970576
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C/C=C(\C)[C@@H](O)C1
InChIInChI=1S/C21H34O5/c1-14-7-6-8-15(2)18(22)13-17(16(3)20(24)26-5)11-12-21(4,25)19(23)10-9-14/h7-8,17-19,22-23,25H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t17-,18+,19+,21-/m1/s1
InChIKeyNULPWFRFJXKLME-BJLPOFMISA-N
XLogP3.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate (CID 24970576) is methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C/C=C(\C)[C@@H](O)C1.
What is the InChIKey of methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The InChIKey is NULPWFRFJXKLME-BJLPOFMISA-N. The full InChI is InChI=1S/C21H34O5/c1-14-7-6-8-15(2)18(22)13-17(16(3)20(24)26-5)11-12-21(4,25)19(23)10-9-14/h7-8,17-19,22-23,25H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t17-,18+,19+,21-/m1/s1.
What are the key properties of methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4E,7E,11S,12R)-3,11,12-trihydroxy-4,8,12-trimethylcyclotetradeca-4,7-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 24970576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).