7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C23H30O7 — CID 57011257

IUPAC7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11-12,16-20,23-26H,2,4,8,10,13-14H2,(H,27,28)/t16-,17-,18-,19+,20-,23-/m1/s1
InChIKeySAYBATBSDPQMGO-KQKBASFTSA-N
MW418.49 g/mol
LogP2.40
Rot. Bonds9

About 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 57011257) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID57011257
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11-12,16-20,23-26H,2,4,8,10,13-14H2,(H,27,28)/t16-,17-,18-,19+,20-,23-/m1/s1
InChIKeySAYBATBSDPQMGO-KQKBASFTSA-N
XLogP2.40
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70590318
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70591020
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
(E)-7-[2-[(E)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 154825399
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 57011257) is 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is SAYBATBSDPQMGO-KQKBASFTSA-N. The full InChI is InChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11-12,16-20,23-26H,2,4,8,10,13-14H2,(H,27,28)/t16-,17-,18-,19+,20-,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 418.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57011257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).