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

C15H22O3 — CID 163039356

IUPAC(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(CO)=C/CC1
InChIInChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,11,13-14,16H,3-4,6-7,9H2,1-2H3/b10-8+,12-5-/t11-,13-,14+/m0/s1
InChIKeyHFQLMAXPTJTMQQ-BOSKEESHSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds1

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

(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 163039356) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID163039356
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(CO)=C/CC1
InChIInChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,11,13-14,16H,3-4,6-7,9H2,1-2H3/b10-8+,12-5-/t11-,13-,14+/m0/s1
InChIKeyHFQLMAXPTJTMQQ-BOSKEESHSA-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,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

Costunolide
CID 5281437
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Eupatolide
CID 5281460
Wine lactone
CID 10820954
11beta,13-Dihydro-8-deoxylactucin
CID 14163574
6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 23928111
Deacetylinulicin
CID 25018670
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
8-Deoxylactucin
CID 442196
Arctiopicrin
CID 5281423
[(3aR,4S,6E,10E,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 156015311

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 163039356) is (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(CO)=C/CC1.
What is the InChIKey of (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is HFQLMAXPTJTMQQ-BOSKEESHSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,11,13-14,16H,3-4,6-7,9H2,1-2H3/b10-8+,12-5-/t11-,13-,14+/m0/s1.
What are the key properties of (3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-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,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 163039356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).