2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde

C25H38O10 — CID 88838745

IUPAC2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@@H](C=CCCCCCCOC2OC(O)=C(O)C(O)=C2O)[C@@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H38O10/c26-12-11-16-17(19(15-18(16)27)34-20-10-6-8-13-32-20)9-5-3-1-2-4-7-14-33-25-23(30)21(28)22(29)24(31)35-25/h5,9,12,16-20,25,27-31H,1-4,6-8,10-11,13-15H2/t16-,17-,18+,19+,20?,25?/m1/s1
InChIKeyIUAPTWPNOFULDA-CVZUOMPVSA-N
MW498.57 g/mol
LogP3.98
Rot. Bonds13

About 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde

2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde (PubChem CID 88838745) has the molecular formula C25H38O10 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde
PubChem CID88838745
Molecular FormulaC25H38O10
Molecular Weight498.57 g/mol
Exact Mass498.25
IUPAC Name2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@@H](C=CCCCCCCOC2OC(O)=C(O)C(O)=C2O)[C@@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H38O10/c26-12-11-16-17(19(15-18(16)27)34-20-10-6-8-13-32-20)9-5-3-1-2-4-7-14-33-25-23(30)21(28)22(29)24(31)35-25/h5,9,12,16-20,25,27-31H,1-4,6-8,10-11,13-15H2/t16-,17-,18+,19+,20?,25?/m1/s1
InChIKeyIUAPTWPNOFULDA-CVZUOMPVSA-N
XLogP3.98
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 173451889
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal
CID 89187817
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
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 57266860
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22817102
[6-methylsulfonyloxy-5-[(4R,5R)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 88602398
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde (CID 88838745) is 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde is O=CC[C@@H]1[C@@H](C=CCCCCCCOC2OC(O)=C(O)C(O)=C2O)[C@@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde?
The InChIKey is IUAPTWPNOFULDA-CVZUOMPVSA-N. The full InChI is InChI=1S/C25H38O10/c26-12-11-16-17(19(15-18(16)27)34-20-10-6-8-13-32-20)9-5-3-1-2-4-7-14-33-25-23(30)21(28)22(29)24(31)35-25/h5,9,12,16-20,25,27-31H,1-4,6-8,10-11,13-15H2/t16-,17-,18+,19+,20?,25?/m1/s1.
What are the key properties of 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde?
2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde has a molecular weight of 498.57 g/mol, XLogP of 3.98, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88838745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).