(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol

C20H32O3 — CID 71508828

IUPAC(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@@H]2CC/C(=C/[C@@H]1O)CO2
InChIInChI=1S/C20H32O3/c1-14(2)17-9-7-15(3)6-5-11-20(4,22)19-10-8-16(13-23-19)12-18(17)21/h6,12,17-19,21-22H,1,5,7-11,13H2,2-4H3/b15-6+,16-12-/t17-,18+,19+,20-/m1/s1
InChIKeyJAXAATFEOXQNAY-WLDNXSNLSA-N
MW320.47 g/mol
LogP3.92
Rot. Bonds1

About (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol

(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol (PubChem CID 71508828) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol.

Molecular Properties

Compound Name(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol
PubChem CID71508828
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@@H]2CC/C(=C/[C@@H]1O)CO2
InChIInChI=1S/C20H32O3/c1-14(2)17-9-7-15(3)6-5-11-20(4,22)19-10-8-16(13-23-19)12-18(17)21/h6,12,17-19,21-22H,1,5,7-11,13H2,2-4H3/b15-6+,16-12-/t17-,18+,19+,20-/m1/s1
InChIKeyJAXAATFEOXQNAY-WLDNXSNLSA-N
XLogP3.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol with MolForge

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CID 11844357
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Frequently Asked Questions

What is the IUPAC name of (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol?
The IUPAC name of (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol (CID 71508828) is (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol.
What is the SMILES notation for (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol?
The canonical SMILES for (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol is C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@@H]2CC/C(=C/[C@@H]1O)CO2.
What is the InChIKey of (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol?
The InChIKey is JAXAATFEOXQNAY-WLDNXSNLSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)17-9-7-15(3)6-5-11-20(4,22)19-10-8-16(13-23-19)12-18(17)21/h6,12,17-19,21-22H,1,5,7-11,13H2,2-4H3/b15-6+,16-12-/t17-,18+,19+,20-/m1/s1.
What are the key properties of (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol?
(1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol has a molecular weight of 320.47 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4R,7E,11R,12S)-7,11-dimethyl-4-prop-1-en-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,7-diene-3,11-diol is sourced from PubChem (CID 71508828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).