(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one

C13H20O3 — CID 11413437

IUPAC(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESC/C1=C\CCC(=O)[C@@H]2CO[C@H](O)C[C@H]2CC1
InChIInChI=1S/C13H20O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11,13,15H,2,4-8H2,1H3/b9-3+/t10-,11-,13+/m1/s1
InChIKeyPVDHSNNJVLAHEP-SWQHNVKFSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds

About (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one

(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (PubChem CID 11413437) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one.

Molecular Properties

Compound Name(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
PubChem CID11413437
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESC/C1=C\CCC(=O)[C@@H]2CO[C@H](O)C[C@H]2CC1
InChIInChI=1S/C13H20O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11,13,15H,2,4-8H2,1H3/b9-3+/t10-,11-,13+/m1/s1
InChIKeyPVDHSNNJVLAHEP-SWQHNVKFSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The IUPAC name of (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (CID 11413437) is (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one.
What is the SMILES notation for (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The canonical SMILES for (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is C/C1=C\CCC(=O)[C@@H]2CO[C@H](O)C[C@H]2CC1.
What is the InChIKey of (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The InChIKey is PVDHSNNJVLAHEP-SWQHNVKFSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11,13,15H,2,4-8H2,1H3/b9-3+/t10-,11-,13+/m1/s1.
What are the key properties of (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
(3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one has a molecular weight of 224.30 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is sourced from PubChem (CID 11413437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).