(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan

C15H26O3 — CID 134970805

IUPAC(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESCC1(C)OC[C@H]2[C@@H](COC3CCCCO3)CC[C@H]21
InChIInChI=1S/C15H26O3/c1-15(2)13-7-6-11(12(13)10-18-15)9-17-14-5-3-4-8-16-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1
InChIKeyVZXGTBHRMYSSPM-RBKKPWLPSA-N
MW254.37 g/mol
LogP2.98
Rot. Bonds3

About (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan

(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan (PubChem CID 134970805) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
PubChem CID134970805
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESCC1(C)OC[C@H]2[C@@H](COC3CCCCO3)CC[C@H]21
InChIInChI=1S/C15H26O3/c1-15(2)13-7-6-11(12(13)10-18-15)9-17-14-5-3-4-8-16-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1
InChIKeyVZXGTBHRMYSSPM-RBKKPWLPSA-N
XLogP2.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The IUPAC name of (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan (CID 134970805) is (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan.
What is the SMILES notation for (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The canonical SMILES for (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan is CC1(C)OC[C@H]2[C@@H](COC3CCCCO3)CC[C@H]21.
What is the InChIKey of (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The InChIKey is VZXGTBHRMYSSPM-RBKKPWLPSA-N. The full InChI is InChI=1S/C15H26O3/c1-15(2)13-7-6-11(12(13)10-18-15)9-17-14-5-3-4-8-16-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1.
What are the key properties of (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
(3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan has a molecular weight of 254.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan is sourced from PubChem (CID 134970805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).