1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol

C21H38BrFO2 — CID 59963484

IUPAC1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
SMILESCCCCC(F)C(O)CC[C@H]1C(C)CC2OC(C(Br)CCCC)CC21
InChIInChI=1S/C21H38BrFO2/c1-4-6-8-17(22)21-13-16-15(14(3)12-20(16)25-21)10-11-19(24)18(23)9-7-5-2/h14-21,24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyAQHMSCNOFQQGKY-ACWVWMRESA-N
MW421.44 g/mol
LogP6.04
Rot. Bonds11

About 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol

1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol (PubChem CID 59963484) has the molecular formula C21H38BrFO2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol.

Molecular Properties

Compound Name1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
PubChem CID59963484
Molecular FormulaC21H38BrFO2
Molecular Weight421.44 g/mol
Exact Mass420.20
IUPAC Name1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
SMILESCCCCC(F)C(O)CC[C@H]1C(C)CC2OC(C(Br)CCCC)CC21
InChIInChI=1S/C21H38BrFO2/c1-4-6-8-17(22)21-13-16-15(14(3)12-20(16)25-21)10-11-19(24)18(23)9-7-5-2/h14-21,24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyAQHMSCNOFQQGKY-ACWVWMRESA-N
XLogP6.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The IUPAC name of 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol (CID 59963484) is 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol.
What is the SMILES notation for 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The canonical SMILES for 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol is CCCCC(F)C(O)CC[C@H]1C(C)CC2OC(C(Br)CCCC)CC21.
What is the InChIKey of 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The InChIKey is AQHMSCNOFQQGKY-ACWVWMRESA-N. The full InChI is InChI=1S/C21H38BrFO2/c1-4-6-8-17(22)21-13-16-15(14(3)12-20(16)25-21)10-11-19(24)18(23)9-7-5-2/h14-21,24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol has a molecular weight of 421.44 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol is sourced from PubChem (CID 59963484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).