(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C13H18O2 — CID 11424298

IUPAC(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C
InChIInChI=1S/C13H18O2/c1-4-10-5-6-11-9(3)13(14)15-12(11)7-8(10)2/h4-5,8-9,11-12H,1,6-7H2,2-3H3/t8-,9-,11+,12-/m0/s1
InChIKeyQQPKFFIULVROQD-XPXLGCRWSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds1

About (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 11424298) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID11424298
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C
InChIInChI=1S/C13H18O2/c1-4-10-5-6-11-9(3)13(14)15-12(11)7-8(10)2/h4-5,8-9,11-12H,1,6-7H2,2-3H3/t8-,9-,11+,12-/m0/s1
InChIKeyQQPKFFIULVROQD-XPXLGCRWSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one with MolForge

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Related Compounds

Leukomisin
CID 167683
(-)-Xanthatin
CID 5281511
Cnidilide
CID 160710
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
Cichoralexin
CID 5315718
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
8-epi-Xanthatin
CID 11694445
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3R,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122182541
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
(3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione
CID 11896611
Citronellene lactone
CID 108533

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 11424298) is (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C.
What is the InChIKey of (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is QQPKFFIULVROQD-XPXLGCRWSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-10-5-6-11-9(3)13(14)15-12(11)7-8(10)2/h4-5,8-9,11-12H,1,6-7H2,2-3H3/t8-,9-,11+,12-/m0/s1.
What are the key properties of (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,8aS)-6-ethenyl-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 11424298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).