(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol

C13H18O — CID 162403579

IUPAC(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
SMILESC=C[C@@H]1C(O)[C@H](C=C)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C13H18O/c1-3-9-11-7-5-6-8-12(11)10(4-2)13(9)14/h3-6,9-14H,1-2,7-8H2/t9-,10+,11+,12-,13?
InChIKeyZCWFSUVRRITWIP-IQYBISDWSA-N
MW190.29 g/mol
LogP2.55
Rot. Bonds2

About (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol

(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol (PubChem CID 162403579) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
PubChem CID162403579
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
SMILESC=C[C@@H]1C(O)[C@H](C=C)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C13H18O/c1-3-9-11-7-5-6-8-12(11)10(4-2)13(9)14/h3-6,9-14H,1-2,7-8H2/t9-,10+,11+,12-,13?
InChIKeyZCWFSUVRRITWIP-IQYBISDWSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol?
The IUPAC name of (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol (CID 162403579) is (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol.
What is the SMILES notation for (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol?
The canonical SMILES for (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol is C=C[C@@H]1C(O)[C@H](C=C)[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol?
The InChIKey is ZCWFSUVRRITWIP-IQYBISDWSA-N. The full InChI is InChI=1S/C13H18O/c1-3-9-11-7-5-6-8-12(11)10(4-2)13(9)14/h3-6,9-14H,1-2,7-8H2/t9-,10+,11+,12-,13?.
What are the key properties of (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol?
(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol has a molecular weight of 190.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol is sourced from PubChem (CID 162403579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).