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

C15H22O4 — CID 162899641

IUPAC(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-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]2C[C@H](O)/C(C)=C/C[C@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4+,9-6+/t10-,11-,12+,13-,14+/m0/s1
InChIKeyBDIVIJRCFBPADM-FKVVBQFKSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds

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

(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 162899641) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID162899641
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-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]2C[C@H](O)/C(C)=C/C[C@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4+,9-6+/t10-,11-,12+,13-,14+/m0/s1
InChIKeyBDIVIJRCFBPADM-FKVVBQFKSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Eupatolide
CID 5281460
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214
(1S,2S,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 10754094
Tagitinin C
CID 11256548
9alpha-Hydroxyparthenolide
CID 14466187
Melampomagnolide B
CID 52918137
3beta-Hydroxycostunolide
CID 12443216
3-Epinobilin
CID 131752037
Desacetyllaurenobiolide
CID 131752050

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 162899641) is (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-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]2C[C@H](O)/C(C)=C/C[C@H]1O.
What is the InChIKey of (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is BDIVIJRCFBPADM-FKVVBQFKSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4+,9-6+/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 162899641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).