methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate

C21H34O4 — CID 162860210

IUPACmethyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C21H34O4/c1-15-8-6-9-16(2)11-12-18(17(3)20(23)25-5)14-19(22)21(4,24)13-7-10-15/h9-10,18-19,22,24H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21-/m0/s1
InChIKeyKOTDQMNBCSVOMW-PLMYCSKDSA-N
MW350.50 g/mol
LogP4.08
Rot. Bonds2

About methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate

methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate (PubChem CID 162860210) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate
PubChem CID162860210
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C21H34O4/c1-15-8-6-9-16(2)11-12-18(17(3)20(23)25-5)14-19(22)21(4,24)13-7-10-15/h9-10,18-19,22,24H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21-/m0/s1
InChIKeyKOTDQMNBCSVOMW-PLMYCSKDSA-N
XLogP4.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate (CID 162860210) is methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)[C@H](O)C1.
What is the InChIKey of methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate?
The InChIKey is KOTDQMNBCSVOMW-PLMYCSKDSA-N. The full InChI is InChI=1S/C21H34O4/c1-15-8-6-9-16(2)11-12-18(17(3)20(23)25-5)14-19(22)21(4,24)13-7-10-15/h9-10,18-19,22,24H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21-/m0/s1.
What are the key properties of methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate?
methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate has a molecular weight of 350.50 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4E,8E,12S,13R)-12,13-dihydroxy-4,8,12-trimethylcyclotetradeca-4,8-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 162860210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).