(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

C14H22O3 — CID 102274051

IUPAC(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESC/C=C/[C@@H]1C[C@@](C)(O)[C@H]2CC=C(C)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C14H22O3/c1-4-5-10-8-14(3,16)11-7-6-9(2)12(15)13(11)17-10/h4-6,10-13,15-16H,7-8H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyFPNCOZXZKKPMTQ-JVDHLBIQSA-N
MW238.33 g/mol
LogP1.80
Rot. Bonds1

About (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 102274051) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID102274051
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESC/C=C/[C@@H]1C[C@@](C)(O)[C@H]2CC=C(C)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C14H22O3/c1-4-5-10-8-14(3,16)11-7-6-9(2)12(15)13(11)17-10/h4-6,10-13,15-16H,7-8H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyFPNCOZXZKKPMTQ-JVDHLBIQSA-N
XLogP1.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-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 (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 102274051) is (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is C/C=C/[C@@H]1C[C@@](C)(O)[C@H]2CC=C(C)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is FPNCOZXZKKPMTQ-JVDHLBIQSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-10-8-14(3,16)11-7-6-9(2)12(15)13(11)17-10/h4-6,10-13,15-16H,7-8H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 238.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,8R,8aR)-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 102274051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).