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

C14H22O3 — CID 11806698

IUPAC(3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESCO[C@@H]1C[C@H]2CC/C(C)=C/CCC(=O)[C@@H]2CO1
InChIInChI=1S/C14H22O3/c1-10-4-3-5-13(15)12-9-17-14(16-2)8-11(12)7-6-10/h4,11-12,14H,3,5-9H2,1-2H3/b10-4+/t11-,12-,14+/m1/s1
InChIKeyDSKSAHIGQACEOV-UHEBKQLESA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds1

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

(3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (PubChem CID 11806698) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S,4aR,7E,11aS)-3-methoxy-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-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
PubChem CID11806698
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
SMILESCO[C@@H]1C[C@H]2CC/C(C)=C/CCC(=O)[C@@H]2CO1
InChIInChI=1S/C14H22O3/c1-10-4-3-5-13(15)12-9-17-14(16-2)8-11(12)7-6-10/h4,11-12,14H,3,5-9H2,1-2H3/b10-4+/t11-,12-,14+/m1/s1
InChIKeyDSKSAHIGQACEOV-UHEBKQLESA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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CID 11042794
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CID 121367165
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CID 175831825
(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 10640791
(4aR,7E,11aS)-3-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 10799176
(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
(1S,7E,11aS)-1-hydroxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 177474334
(4aS,7E,11aR)-1-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 177517746

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,7E,11aS)-3-methoxy-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-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one (CID 11806698) is (3S,4aR,7E,11aS)-3-methoxy-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-methoxy-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-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is CO[C@@H]1C[C@H]2CC/C(C)=C/CCC(=O)[C@@H]2CO1.
What is the InChIKey of (3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
The InChIKey is DSKSAHIGQACEOV-UHEBKQLESA-N. The full InChI is InChI=1S/C14H22O3/c1-10-4-3-5-13(15)12-9-17-14(16-2)8-11(12)7-6-10/h4,11-12,14H,3,5-9H2,1-2H3/b10-4+/t11-,12-,14+/m1/s1.
What are the key properties of (3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one?
(3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one is sourced from PubChem (CID 11806698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).