(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C19H26O3 — CID 58058322

IUPAC(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1CC2OC(=O)CC2[C@H]1CCC(O)CCc1ccccc1
InChIInChI=1S/C19H26O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,13,15-18,20H,7-12H2,1H3/t13?,15?,16-,17?,18?/m0/s1
InChIKeyUDPBGWGCQZAGNK-WUOHCBFZSA-N
MW302.41 g/mol
LogP3.35
Rot. Bonds6

About (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 58058322) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID58058322
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1CC2OC(=O)CC2[C@H]1CCC(O)CCc1ccccc1
InChIInChI=1S/C19H26O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,13,15-18,20H,7-12H2,1H3/t13?,15?,16-,17?,18?/m0/s1
InChIKeyUDPBGWGCQZAGNK-WUOHCBFZSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 58058322) is (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC1CC2OC(=O)CC2[C@H]1CCC(O)CCc1ccccc1.
What is the InChIKey of (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is UDPBGWGCQZAGNK-WUOHCBFZSA-N. The full InChI is InChI=1S/C19H26O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,13,15-18,20H,7-12H2,1H3/t13?,15?,16-,17?,18?/m0/s1.
What are the key properties of (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 302.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 58058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).