(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C14H20O2 — CID 90682017

IUPAC(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@@H]2[C@@H](CC(=O)[C@H]2CC=C)C[C@H]1O
InChIInChI=1S/C14H20O2/c1-3-5-10-12(15)7-9-8-13(16)11(6-4-2)14(9)10/h3-4,9-12,14-15H,1-2,5-8H2/t9-,10+,11-,12-,14+/m1/s1
InChIKeyOBWOEETUFXUOAU-OJROKELRSA-N
MW220.31 g/mol
LogP2.34
Rot. Bonds4

About (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90682017) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90682017
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@@H]2[C@@H](CC(=O)[C@H]2CC=C)C[C@H]1O
InChIInChI=1S/C14H20O2/c1-3-5-10-12(15)7-9-8-13(16)11(6-4-2)14(9)10/h3-4,9-12,14-15H,1-2,5-8H2/t9-,10+,11-,12-,14+/m1/s1
InChIKeyOBWOEETUFXUOAU-OJROKELRSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90682017) is (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@@H]1[C@@H]2[C@@H](CC(=O)[C@H]2CC=C)C[C@H]1O.
What is the InChIKey of (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is OBWOEETUFXUOAU-OJROKELRSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-10-12(15)7-9-8-13(16)11(6-4-2)14(9)10/h3-4,9-12,14-15H,1-2,5-8H2/t9-,10+,11-,12-,14+/m1/s1.
What are the key properties of (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90682017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).