(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C18H26O4 — CID 10335313

IUPAC(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](CC[C@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2/t13-,14-,15-,16-,17+,18?/m1/s1
InChIKeyRDWZBWVDSHTXLT-XXFAHNLHSA-N
MW306.40 g/mol
LogP1.86
Rot. Bonds6

About (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 10335313) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID10335313
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](CC[C@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2/t13-,14-,15-,16-,17+,18?/m1/s1
InChIKeyRDWZBWVDSHTXLT-XXFAHNLHSA-N
XLogP1.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 10335313) is (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is OC1C[C@@H]2[C@@H](CC[C@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is RDWZBWVDSHTXLT-XXFAHNLHSA-N. The full InChI is InChI=1S/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2/t13-,14-,15-,16-,17+,18?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 306.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 10335313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).