(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C22H42O3 — CID 70942803

IUPAC(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2CC(CCCCC(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C22H42O3/c1-4-5-6-10-17(23)12-13-19-20-14-18(11-8-7-9-16(2)3)25-22(20)15-21(19)24/h16-24H,4-15H2,1-3H3/t17-,18?,19+,20+,21+,22-/m0/s1
InChIKeyVKTXZOATMZKSLQ-OIVKVPDKSA-N
MW354.58 g/mol
LogP5.08
Rot. Bonds12

About (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 70942803) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID70942803
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2CC(CCCCC(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C22H42O3/c1-4-5-6-10-17(23)12-13-19-20-14-18(11-8-7-9-16(2)3)25-22(20)15-21(19)24/h16-24H,4-15H2,1-3H3/t17-,18?,19+,20+,21+,22-/m0/s1
InChIKeyVKTXZOATMZKSLQ-OIVKVPDKSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 70942803) is (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCC[C@H](O)CC[C@@H]1[C@H]2CC(CCCCC(C)C)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is VKTXZOATMZKSLQ-OIVKVPDKSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-10-17(23)12-13-19-20-14-18(11-8-7-9-16(2)3)25-22(20)15-21(19)24/h16-24H,4-15H2,1-3H3/t17-,18?,19+,20+,21+,22-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 354.58 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 70942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).