(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C18H26O2 — CID 142717250

IUPAC(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2CCC[C@H]2C[C@H]1O
InChIInChI=1S/C18H26O2/c1-3-4-5-7-13(2)17(19)11-10-16-15-9-6-8-14(15)12-18(16)20/h13-20H,3,6-9,12H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyOAMGOKVZGJZKKB-SJUNHDGSSA-N
MW274.40 g/mol
LogP2.59
Rot. Bonds2

About (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 142717250) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID142717250
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2CCC[C@H]2C[C@H]1O
InChIInChI=1S/C18H26O2/c1-3-4-5-7-13(2)17(19)11-10-16-15-9-6-8-14(15)12-18(16)20/h13-20H,3,6-9,12H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyOAMGOKVZGJZKKB-SJUNHDGSSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 142717250) is (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2CCC[C@H]2C[C@H]1O.
What is the InChIKey of (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is OAMGOKVZGJZKKB-SJUNHDGSSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-4-5-7-13(2)17(19)11-10-16-15-9-6-8-14(15)12-18(16)20/h13-20H,3,6-9,12H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of (1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 274.40 g/mol, XLogP of 2.59, 2 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-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 142717250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).