5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C29H42O7 — CID 54194675

IUPAC5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCC(c1ccccc1)C(C=C[C@@H]1[C@H](CC(O)C(O)CCCC(=O)O)[C@@H]2CC[C@H]1O2)OC1CCCCO1
InChIInChI=1S/C29H42O7/c1-19(20-8-3-2-4-9-20)25(36-29-12-5-6-17-34-29)14-13-21-22(27-16-15-26(21)35-27)18-24(31)23(30)10-7-11-28(32)33/h2-4,8-9,13-14,19,21-27,29-31H,5-7,10-12,15-18H2,1H3,(H,32,33)/t19?,21-,22+,23?,24?,25?,26-,27+,29?/m1/s1
InChIKeyPKYOAYPZAVTCBX-CTDYQBDQSA-N
MW502.65 g/mol
LogP4.42
Rot. Bonds13

About 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54194675) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54194675
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCC(c1ccccc1)C(C=C[C@@H]1[C@H](CC(O)C(O)CCCC(=O)O)[C@@H]2CC[C@H]1O2)OC1CCCCO1
InChIInChI=1S/C29H42O7/c1-19(20-8-3-2-4-9-20)25(36-29-12-5-6-17-34-29)14-13-21-22(27-16-15-26(21)35-27)18-24(31)23(30)10-7-11-28(32)33/h2-4,8-9,13-14,19,21-27,29-31H,5-7,10-12,15-18H2,1H3,(H,32,33)/t19?,21-,22+,23?,24?,25?,26-,27+,29?/m1/s1
InChIKeyPKYOAYPZAVTCBX-CTDYQBDQSA-N
XLogP4.42
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(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
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
(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
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54194675) is 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CC(c1ccccc1)C(C=C[C@@H]1[C@H](CC(O)C(O)CCCC(=O)O)[C@@H]2CC[C@H]1O2)OC1CCCCO1.
What is the InChIKey of 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is PKYOAYPZAVTCBX-CTDYQBDQSA-N. The full InChI is InChI=1S/C29H42O7/c1-19(20-8-3-2-4-9-20)25(36-29-12-5-6-17-34-29)14-13-21-22(27-16-15-26(21)35-27)18-24(31)23(30)10-7-11-28(32)33/h2-4,8-9,13-14,19,21-27,29-31H,5-7,10-12,15-18H2,1H3,(H,32,33)/t19?,21-,22+,23?,24?,25?,26-,27+,29?/m1/s1.
What are the key properties of 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 502.65 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54194675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).