(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C22H40O4 — CID 54198694

IUPAC(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)[C@@H](CC[C@H]1CC[C@@H]2OC(O)C[C@H]12)OC1CCCCO1
InChIInChI=1S/C22H40O4/c1-4-5-13-22(2,3)19(26-21-8-6-7-14-24-21)12-10-16-9-11-18-17(16)15-20(23)25-18/h16-21,23H,4-15H2,1-3H3/t16-,17-,18+,19-,20?,21?/m1/s1
InChIKeyPNRIZEFABVLIOS-NJTFZNCXSA-N
MW368.56 g/mol
LogP5.03
Rot. Bonds9

About (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 54198694) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID54198694
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)[C@@H](CC[C@H]1CC[C@@H]2OC(O)C[C@H]12)OC1CCCCO1
InChIInChI=1S/C22H40O4/c1-4-5-13-22(2,3)19(26-21-8-6-7-14-24-21)12-10-16-9-11-18-17(16)15-20(23)25-18/h16-21,23H,4-15H2,1-3H3/t16-,17-,18+,19-,20?,21?/m1/s1
InChIKeyPNRIZEFABVLIOS-NJTFZNCXSA-N
XLogP5.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 54198694) is (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C)[C@@H](CC[C@H]1CC[C@@H]2OC(O)C[C@H]12)OC1CCCCO1.
What is the InChIKey of (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is PNRIZEFABVLIOS-NJTFZNCXSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-13-22(2,3)19(26-21-8-6-7-14-24-21)12-10-16-9-11-18-17(16)15-20(23)25-18/h16-21,23H,4-15H2,1-3H3/t16-,17-,18+,19-,20?,21?/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 368.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 54198694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).