(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol

C20H32O3 — CID 101340302

IUPAC(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol
SMILESC=C(C)[C@H]1C/C=C(/C)CC[C@H](O)C(=C)C[C@@H](O)/C=C(/C)[C@@H](O)C1
InChIInChI=1S/C20H32O3/c1-13(2)17-8-6-14(3)7-9-19(22)15(4)10-18(21)11-16(5)20(23)12-17/h6,11,17-23H,1,4,7-10,12H2,2-3,5H3/b14-6-,16-11-/t17-,18+,19-,20-/m0/s1
InChIKeyIKHYSYOLYFYYDO-CFYLKDOMSA-N
MW320.47 g/mol
LogP3.67
Rot. Bonds1

About (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol

(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol (PubChem CID 101340302) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol.

Molecular Properties

Compound Name(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol
PubChem CID101340302
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol
SMILESC=C(C)[C@H]1C/C=C(/C)CC[C@H](O)C(=C)C[C@@H](O)/C=C(/C)[C@@H](O)C1
InChIInChI=1S/C20H32O3/c1-13(2)17-8-6-14(3)7-9-19(22)15(4)10-18(21)11-16(5)20(23)12-17/h6,11,17-23H,1,4,7-10,12H2,2-3,5H3/b14-6-,16-11-/t17-,18+,19-,20-/m0/s1
InChIKeyIKHYSYOLYFYYDO-CFYLKDOMSA-N
XLogP3.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol?
The IUPAC name of (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol (CID 101340302) is (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol.
What is the SMILES notation for (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol?
The canonical SMILES for (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol is C=C(C)[C@H]1C/C=C(/C)CC[C@H](O)C(=C)C[C@@H](O)/C=C(/C)[C@@H](O)C1.
What is the InChIKey of (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol?
The InChIKey is IKHYSYOLYFYYDO-CFYLKDOMSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)17-8-6-14(3)7-9-19(22)15(4)10-18(21)11-16(5)20(23)12-17/h6,11,17-23H,1,4,7-10,12H2,2-3,5H3/b14-6-,16-11-/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol?
(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol has a molecular weight of 320.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol is sourced from PubChem (CID 101340302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).