(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C15H22O3 — CID 163097729

IUPAC(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,11-14,16H,4-5,8H2,1-3H3/b9-7+,10-6+/t11-,12-,13+,14+/m1/s1
InChIKeyAFDPKUTUPAAEAI-CHVAZGQZSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds

About (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one

(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 163097729) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID163097729
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,11-14,16H,4-5,8H2,1-3H3/b9-7+,10-6+/t11-,12-,13+,14+/m1/s1
InChIKeyAFDPKUTUPAAEAI-CHVAZGQZSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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 (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

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Deacetylmatricarin
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Urospermal
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[(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
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 12303703
Hiyodorilactone A
CID 5281471
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 163097729) is (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is AFDPKUTUPAAEAI-CHVAZGQZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,11-14,16H,4-5,8H2,1-3H3/b9-7+,10-6+/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 163097729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).