(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one

C12H16O3 — CID 11745845

IUPAC(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
SMILESCOC1OCC2=C[C@H]3CC(=O)C[C@H]3[C@@]21C
InChIInChI=1S/C12H16O3/c1-12-8(6-15-11(12)14-2)3-7-4-9(13)5-10(7)12/h3,7,10-11H,4-6H2,1-2H3/t7-,10+,11?,12+/m0/s1
InChIKeyYKLVEXBGJBPHGD-GLDJKNSESA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds1

About (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one

(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one (PubChem CID 11745845) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one.

Molecular Properties

Compound Name(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
PubChem CID11745845
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
SMILESCOC1OCC2=C[C@H]3CC(=O)C[C@H]3[C@@]21C
InChIInChI=1S/C12H16O3/c1-12-8(6-15-11(12)14-2)3-7-4-9(13)5-10(7)12/h3,7,10-11H,4-6H2,1-2H3/t7-,10+,11?,12+/m0/s1
InChIKeyYKLVEXBGJBPHGD-GLDJKNSESA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,6aS)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11287814
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 101251467
(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
CID 101251469
(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102396837

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one?
The IUPAC name of (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one (CID 11745845) is (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one.
What is the SMILES notation for (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one?
The canonical SMILES for (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one is COC1OCC2=C[C@H]3CC(=O)C[C@H]3[C@@]21C.
What is the InChIKey of (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one?
The InChIKey is YKLVEXBGJBPHGD-GLDJKNSESA-N. The full InChI is InChI=1S/C12H16O3/c1-12-8(6-15-11(12)14-2)3-7-4-9(13)5-10(7)12/h3,7,10-11H,4-6H2,1-2H3/t7-,10+,11?,12+/m0/s1.
What are the key properties of (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one?
(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one has a molecular weight of 208.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one is sourced from PubChem (CID 11745845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).