(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

C11H18O2 — CID 10797515

IUPAC(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESOC/C=C/[C@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C11H18O2/c12-8-2-4-10-6-5-9-3-1-7-11(9,10)13/h2,4,9-10,12-13H,1,3,5-8H2/b4-2+/t9-,10+,11+/m1/s1
InChIKeyVZAYDOPZFRPBBN-DZACAUHISA-N
MW182.26 g/mol
LogP1.48
Rot. Bonds2

About (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 10797515) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID10797515
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESOC/C=C/[C@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C11H18O2/c12-8-2-4-10-6-5-9-3-1-7-11(9,10)13/h2,4,9-10,12-13H,1,3,5-8H2/b4-2+/t9-,10+,11+/m1/s1
InChIKeyVZAYDOPZFRPBBN-DZACAUHISA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 10797515) is (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is OC/C=C/[C@H]1CC[C@H]2CCC[C@]21O.
What is the InChIKey of (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is VZAYDOPZFRPBBN-DZACAUHISA-N. The full InChI is InChI=1S/C11H18O2/c12-8-2-4-10-6-5-9-3-1-7-11(9,10)13/h2,4,9-10,12-13H,1,3,5-8H2/b4-2+/t9-,10+,11+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
(3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol has a molecular weight of 182.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 10797515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).