(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C15H22O3 — CID 163080327

IUPAC(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)8-14-13(7-6-10)11(2)15(17)18-14/h4,8,11,13-14,16H,3,5-7,9H2,1-2H3/b10-4+,12-8-/t11-,13-,14+/m0/s1
InChIKeyJWJOVYZAXACWBK-XYFSKKJPSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds1

About (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 163080327) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID163080327
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)8-14-13(7-6-10)11(2)15(17)18-14/h4,8,11,13-14,16H,3,5-7,9H2,1-2H3/b10-4+,12-8-/t11-,13-,14+/m0/s1
InChIKeyJWJOVYZAXACWBK-XYFSKKJPSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385
(3aR,4S,6Z,10E,11aR)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 177438384
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
[(3R,3aS,9S,11aR)-10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 162898463
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163103706
(3S,4S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
CID 163194757
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 74218926
10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162933959
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 163080327) is (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is JWJOVYZAXACWBK-XYFSKKJPSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)8-14-13(7-6-10)11(2)15(17)18-14/h4,8,11,13-14,16H,3,5-7,9H2,1-2H3/b10-4+,12-8-/t11-,13-,14+/m0/s1.
What are the key properties of (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 163080327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).