(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one

C21H34O3 — CID 71508211

IUPAC(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one
SMILESC=C(C)[C@H]1CC/C(C)=C/CCC(C)C(=O)CC/C(COC)=C\[C@@H]1O
InChIInChI=1S/C21H34O3/c1-15(2)19-11-9-16(3)7-6-8-17(4)20(22)12-10-18(14-24-5)13-21(19)23/h7,13,17,19,21,23H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t17?,19-,21+/m1/s1
InChIKeyKWAQCPGXANDQMY-YOKQZFIYSA-N
MW334.50 g/mol
LogP4.62
Rot. Bonds3

About (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one

(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one (PubChem CID 71508211) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one.

Molecular Properties

Compound Name(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one
PubChem CID71508211
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one
SMILESC=C(C)[C@H]1CC/C(C)=C/CCC(C)C(=O)CC/C(COC)=C\[C@@H]1O
InChIInChI=1S/C21H34O3/c1-15(2)19-11-9-16(3)7-6-8-17(4)20(22)12-10-18(14-24-5)13-21(19)23/h7,13,17,19,21,23H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t17?,19-,21+/m1/s1
InChIKeyKWAQCPGXANDQMY-YOKQZFIYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one?
The IUPAC name of (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one (CID 71508211) is (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one.
What is the SMILES notation for (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one?
The canonical SMILES for (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one is C=C(C)[C@H]1CC/C(C)=C/CCC(C)C(=O)CC/C(COC)=C\[C@@H]1O.
What is the InChIKey of (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one?
The InChIKey is KWAQCPGXANDQMY-YOKQZFIYSA-N. The full InChI is InChI=1S/C21H34O3/c1-15(2)19-11-9-16(3)7-6-8-17(4)20(22)12-10-18(14-24-5)13-21(19)23/h7,13,17,19,21,23H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t17?,19-,21+/m1/s1.
What are the key properties of (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one?
(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one has a molecular weight of 334.50 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one is sourced from PubChem (CID 71508211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).