(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol

C13H20O2 — CID 11644147

IUPAC(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC=CCOC[C@@]12CCCC1=C[C@@H](O)CC2
InChIInChI=1S/C13H20O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9,12,14H,1,3-8,10H2/t12-,13-/m0/s1
InChIKeyWLNRHQMKQRZVFV-STQMWFEESA-N
MW208.30 g/mol
LogP2.44
Rot. Bonds4

About (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol

(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 11644147) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID11644147
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC=CCOC[C@@]12CCCC1=C[C@@H](O)CC2
InChIInChI=1S/C13H20O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9,12,14H,1,3-8,10H2/t12-,13-/m0/s1
InChIKeyWLNRHQMKQRZVFV-STQMWFEESA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol (CID 11644147) is (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol is C=CCOC[C@@]12CCCC1=C[C@@H](O)CC2.
What is the InChIKey of (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is WLNRHQMKQRZVFV-STQMWFEESA-N. The full InChI is InChI=1S/C13H20O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9,12,14H,1,3-8,10H2/t12-,13-/m0/s1.
What are the key properties of (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol?
(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 208.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 11644147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).