(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

C35H57BrO7 — CID 70470508

IUPAC(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBrC(CCCCOC1CCCCO1)[C@H]1C[C@@H]2[C@@H](C=C[C@@H](OC3CCCCO3)C3CCCC3)[C@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C35H57BrO7/c36-28(13-3-7-19-37-33-14-4-8-20-38-33)32-23-27-26(30(24-31(27)41-32)43-35-16-6-10-22-40-35)17-18-29(25-11-1-2-12-25)42-34-15-5-9-21-39-34/h17-18,25-35H,1-16,19-24H2/t26-,27-,28?,29-,30-,31-,32-,33?,34?,35?/m1/s1
InChIKeyMDFCCJJFWSCZDI-OWUNLAGBSA-N
MW669.74 g/mol
LogP7.83
Rot. Bonds14

About (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (PubChem CID 70470508) has the molecular formula C35H57BrO7 and a molecular weight of 669.74 g/mol. Its IUPAC name is (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
PubChem CID70470508
Molecular FormulaC35H57BrO7
Molecular Weight669.74 g/mol
Exact Mass668.33
IUPAC Name(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBrC(CCCCOC1CCCCO1)[C@H]1C[C@@H]2[C@@H](C=C[C@@H](OC3CCCCO3)C3CCCC3)[C@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C35H57BrO7/c36-28(13-3-7-19-37-33-14-4-8-20-38-33)32-23-27-26(30(24-31(27)41-32)43-35-16-6-10-22-40-35)17-18-29(25-11-1-2-12-25)42-34-15-5-9-21-39-34/h17-18,25-35H,1-16,19-24H2/t26-,27-,28?,29-,30-,31-,32-,33?,34?,35?/m1/s1
InChIKeyMDFCCJJFWSCZDI-OWUNLAGBSA-N
XLogP7.83
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan with MolForge

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Launch Full Analysis

Related Compounds

5-[(3aR,4R,5R,6aR)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 54277271
1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
CID 22827804
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
(3aR,4R,5R,6aS)-4-[(E,3S)-4-cyclohex-3-en-1-yl-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414188
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22827413
(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
(3aR,4R,5R,6aS)-4-[(3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414653
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine
CID 101011145
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The IUPAC name of (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (CID 70470508) is (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is BrC(CCCCOC1CCCCO1)[C@H]1C[C@@H]2[C@@H](C=C[C@@H](OC3CCCCO3)C3CCCC3)[C@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The InChIKey is MDFCCJJFWSCZDI-OWUNLAGBSA-N. The full InChI is InChI=1S/C35H57BrO7/c36-28(13-3-7-19-37-33-14-4-8-20-38-33)32-23-27-26(30(24-31(27)41-32)43-35-16-6-10-22-40-35)17-18-29(25-11-1-2-12-25)42-34-15-5-9-21-39-34/h17-18,25-35H,1-16,19-24H2/t26-,27-,28?,29-,30-,31-,32-,33?,34?,35?/m1/s1.
What are the key properties of (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan has a molecular weight of 669.74 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 70470508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).