(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C18H25ClO5 — CID 167222943

IUPAC(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESOCC1C[C@@H]2[C@@H](CC[C@@H](O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H25ClO5/c19-11-2-1-3-13(6-11)23-10-12(21)4-5-15-16-7-14(9-20)24-18(16)8-17(15)22/h1-3,6,12,14-18,20-22H,4-5,7-10H2/t12-,14?,15-,16-,17-,18+/m1/s1
InChIKeyUGXKWTYERYSPTG-QDEVPMMISA-N
MW356.85 g/mol
LogP2.01
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 167222943) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID167222943
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESOCC1C[C@@H]2[C@@H](CC[C@@H](O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H25ClO5/c19-11-2-1-3-13(6-11)23-10-12(21)4-5-15-16-7-14(9-20)24-18(16)8-17(15)22/h1-3,6,12,14-18,20-22H,4-5,7-10H2/t12-,14?,15-,16-,17-,18+/m1/s1
InChIKeyUGXKWTYERYSPTG-QDEVPMMISA-N
XLogP2.01
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
CID 58090963
(3aR,4R)-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59938257
1-(3-chlorophenoxy)-4-methoxybutan-2-ol
CID 117236754
(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
CID 59951940
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
2-(3-chlorophenoxy)-1-cyclopropylethanol
CID 105105371
2-(3-chlorophenoxy)-1-(3-chlorophenyl)ethanol
CID 115766354
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
1-(3-chlorophenoxy)-4,4,4-trifluorobutan-2-ol
CID 167854837
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 167222943) is (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is OCC1C[C@@H]2[C@@H](CC[C@@H](O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is UGXKWTYERYSPTG-QDEVPMMISA-N. The full InChI is InChI=1S/C18H25ClO5/c19-11-2-1-3-13(6-11)23-10-12(21)4-5-15-16-7-14(9-20)24-18(16)8-17(15)22/h1-3,6,12,14-18,20-22H,4-5,7-10H2/t12-,14?,15-,16-,17-,18+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 356.85 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 167222943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).