(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C17H30O2 — CID 57233010

IUPAC(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCC(C)C(O)CC=C[C@H]1[C@H]2CCC[C@H]2C[C@H]1O
InChIInChI=1S/C17H30O2/c1-3-6-12(2)16(18)10-5-9-15-14-8-4-7-13(14)11-17(15)19/h5,9,12-19H,3-4,6-8,10-11H2,1-2H3/t12?,13-,14-,15-,16?,17+/m0/s1
InChIKeyWKGYIQFRMQQVAZ-FUVRDDBWSA-N
MW266.42 g/mol
LogP3.53
Rot. Bonds6

About (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 57233010) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID57233010
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCC(C)C(O)CC=C[C@H]1[C@H]2CCC[C@H]2C[C@H]1O
InChIInChI=1S/C17H30O2/c1-3-6-12(2)16(18)10-5-9-15-14-8-4-7-13(14)11-17(15)19/h5,9,12-19H,3-4,6-8,10-11H2,1-2H3/t12?,13-,14-,15-,16?,17+/m0/s1
InChIKeyWKGYIQFRMQQVAZ-FUVRDDBWSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.53
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 (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 57233010) is (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CCCC(C)C(O)CC=C[C@H]1[C@H]2CCC[C@H]2C[C@H]1O.
What is the InChIKey of (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is WKGYIQFRMQQVAZ-FUVRDDBWSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-6-12(2)16(18)10-5-9-15-14-8-4-7-13(14)11-17(15)19/h5,9,12-19H,3-4,6-8,10-11H2,1-2H3/t12?,13-,14-,15-,16?,17+/m0/s1.
What are the key properties of (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 266.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 57233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).