(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

C27H44O6 — CID 156904814

IUPAC(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H](CCO)[C@@H](O)C[C@H]1OC1CCCCO1)O[C@H]1CCCCO1
InChIInChI=1S/C27H44O6/c1-3-4-5-10-20(2)24(32-26-11-6-8-17-30-26)14-13-22-21(15-16-28)23(29)19-25(22)33-27-12-7-9-18-31-27/h13-14,20-29H,3,6-12,15-19H2,1-2H3/b14-13+/t20-,21-,22+,23-,24+,25+,26-,27?/m0/s1
InChIKeyMLCFXAUREAHDSZ-JFIJDWLESA-N
MW464.64 g/mol
LogP4.19
Rot. Bonds10

About (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (PubChem CID 156904814) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
PubChem CID156904814
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H](CCO)[C@@H](O)C[C@H]1OC1CCCCO1)O[C@H]1CCCCO1
InChIInChI=1S/C27H44O6/c1-3-4-5-10-20(2)24(32-26-11-6-8-17-30-26)14-13-22-21(15-16-28)23(29)19-25(22)33-27-12-7-9-18-31-27/h13-14,20-29H,3,6-12,15-19H2,1-2H3/b14-13+/t20-,21-,22+,23-,24+,25+,26-,27?/m0/s1
InChIKeyMLCFXAUREAHDSZ-JFIJDWLESA-N
XLogP4.19
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol with MolForge

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Related Compounds

(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
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 86744832
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
2-[(3aS,4R,5R,6aS)-4-[(Z,3S,4S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 70357813
(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
(3aR,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625204
(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-[(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
(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 59958193
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (CID 156904814) is (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is CCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H](CCO)[C@@H](O)C[C@H]1OC1CCCCO1)O[C@H]1CCCCO1.
What is the InChIKey of (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The InChIKey is MLCFXAUREAHDSZ-JFIJDWLESA-N. The full InChI is InChI=1S/C27H44O6/c1-3-4-5-10-20(2)24(32-26-11-6-8-17-30-26)14-13-22-21(15-16-28)23(29)19-25(22)33-27-12-7-9-18-31-27/h13-14,20-29H,3,6-12,15-19H2,1-2H3/b14-13+/t20-,21-,22+,23-,24+,25+,26-,27?/m0/s1.
What are the key properties of (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol has a molecular weight of 464.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 156904814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).