(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol

C16H22O2 — CID 162403600

IUPAC(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol
SMILESC=C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3[C@@H](O)[C@H](C=C)C[C@@H]32)[C@H]1O
InChIInChI=1S/C16H22O2/c1-3-9-7-13-11(15(9)17)5-6-12-14(13)8-10(4-2)16(12)18/h3-6,9-18H,1-2,7-8H2/t9-,10-,11+,12+,13-,14+,15+,16+/m1/s1
InChIKeyZTRJVVUVFBKDEW-MEYOTJAKSA-N
MW246.35 g/mol
LogP2.15
Rot. Bonds2

About (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol

(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol (PubChem CID 162403600) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol.

Molecular Properties

Compound Name(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol
PubChem CID162403600
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol
SMILESC=C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3[C@@H](O)[C@H](C=C)C[C@@H]32)[C@H]1O
InChIInChI=1S/C16H22O2/c1-3-9-7-13-11(15(9)17)5-6-12-14(13)8-10(4-2)16(12)18/h3-6,9-18H,1-2,7-8H2/t9-,10-,11+,12+,13-,14+,15+,16+/m1/s1
InChIKeyZTRJVVUVFBKDEW-MEYOTJAKSA-N
XLogP2.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-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,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol?
The IUPAC name of (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol (CID 162403600) is (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol.
What is the SMILES notation for (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol?
The canonical SMILES for (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol is C=C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3[C@@H](O)[C@H](C=C)C[C@@H]32)[C@H]1O.
What is the InChIKey of (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol?
The InChIKey is ZTRJVVUVFBKDEW-MEYOTJAKSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-9-7-13-11(15(9)17)5-6-12-14(13)8-10(4-2)16(12)18/h3-6,9-18H,1-2,7-8H2/t9-,10-,11+,12+,13-,14+,15+,16+/m1/s1.
What are the key properties of (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol?
(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol has a molecular weight of 246.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol is sourced from PubChem (CID 162403600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).