(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol

C20H34O4 — CID 53495506

IUPAC(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol
SMILESCC(C)/C1=C/[C@H](O)[C@](C)(O)CC/C=C(\CO)CC[C@@H]2O[C@@]2(C)CC1
InChIInChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3/b15-6-,16-12+/t17-,18-,19+,20-/m0/s1
InChIKeyCTMXVBYCUXIQDP-OOPIJYLLSA-N
MW338.49 g/mol
LogP3.11
Rot. Bonds2

About (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol

(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol (PubChem CID 53495506) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol.

Molecular Properties

Compound Name(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol
PubChem CID53495506
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol
SMILESCC(C)/C1=C/[C@H](O)[C@](C)(O)CC/C=C(\CO)CC[C@@H]2O[C@@]2(C)CC1
InChIInChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3/b15-6-,16-12+/t17-,18-,19+,20-/m0/s1
InChIKeyCTMXVBYCUXIQDP-OOPIJYLLSA-N
XLogP3.11
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol?
The IUPAC name of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol (CID 53495506) is (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol.
What is the SMILES notation for (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol?
The canonical SMILES for (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol is CC(C)/C1=C/[C@H](O)[C@](C)(O)CC/C=C(\CO)CC[C@@H]2O[C@@]2(C)CC1.
What is the InChIKey of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol?
The InChIKey is CTMXVBYCUXIQDP-OOPIJYLLSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3/b15-6-,16-12+/t17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol?
(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol has a molecular weight of 338.49 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol is sourced from PubChem (CID 53495506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).