(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

C15H24O4 — CID 134970803

IUPAC(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCC1(C)OC[C@@H]2[C@H]1CC(=O)[C@@H]2COC1CCCCO1
InChIInChI=1S/C15H24O4/c1-15(2)12-7-13(16)11(10(12)9-19-15)8-18-14-5-3-4-6-17-14/h10-12,14H,3-9H2,1-2H3/t10-,11+,12+,14?/m0/s1
InChIKeyWDSZUYMKQKZWKQ-JVMKAEFSSA-N
MW268.35 g/mol
LogP2.16
Rot. Bonds3

About (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 134970803) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID134970803
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCC1(C)OC[C@@H]2[C@H]1CC(=O)[C@@H]2COC1CCCCO1
InChIInChI=1S/C15H24O4/c1-15(2)12-7-13(16)11(10(12)9-19-15)8-18-14-5-3-4-6-17-14/h10-12,14H,3-9H2,1-2H3/t10-,11+,12+,14?/m0/s1
InChIKeyWDSZUYMKQKZWKQ-JVMKAEFSSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 134970803) is (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is CC1(C)OC[C@@H]2[C@H]1CC(=O)[C@@H]2COC1CCCCO1.
What is the InChIKey of (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is WDSZUYMKQKZWKQ-JVMKAEFSSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(2)12-7-13(16)11(10(12)9-19-15)8-18-14-5-3-4-6-17-14/h10-12,14H,3-9H2,1-2H3/t10-,11+,12+,14?/m0/s1.
What are the key properties of (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 268.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 134970803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).