(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol

C23H35BrO5S — CID 91129164

IUPAC(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
SMILESCO[C@H](C=C[C@@H]1[C@@H](CC=CCCC[C@@H](O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Br)s1
InChIInChI=1S/C23H35BrO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,16-17,19-22,25-28H,2,4,6-8,10,14-15H2,1H3/t16-,17+,19-,20-,21+,22-/m1/s1
InChIKeyUFCANVXAFVXKNI-SZRRNJMZSA-N
MW503.50 g/mol
LogP3.84
Rot. Bonds13

About (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol (PubChem CID 91129164) has the molecular formula C23H35BrO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
PubChem CID91129164
Molecular FormulaC23H35BrO5S
Molecular Weight503.50 g/mol
Exact Mass502.14
IUPAC Name(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
SMILESCO[C@H](C=C[C@@H]1[C@@H](CC=CCCC[C@@H](O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Br)s1
InChIInChI=1S/C23H35BrO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,16-17,19-22,25-28H,2,4,6-8,10,14-15H2,1H3/t16-,17+,19-,20-,21+,22-/m1/s1
InChIKeyUFCANVXAFVXKNI-SZRRNJMZSA-N
XLogP3.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.84
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

(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 59959343
4-[(E)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(E)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 22628711
8-[(1R,2R,3R,5S)-2-[(3S)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoct-6-en-2-one
CID 70157521
methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
CID 10282641
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol
CID 70158766
7-[(1R)-2-[5-(furan-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91343438
7-[(1R)-3,5-dihydroxy-2-[3-methoxy-5-(2-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91226530
4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
CID 18710629
7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 54346433
cis-(1S,3R)-4-[(E,3S)-1-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70212391
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol (CID 91129164) is (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol is CO[C@H](C=C[C@@H]1[C@@H](CC=CCCC[C@@H](O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Br)s1.
What is the InChIKey of (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?
The InChIKey is UFCANVXAFVXKNI-SZRRNJMZSA-N. The full InChI is InChI=1S/C23H35BrO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,16-17,19-22,25-28H,2,4,6-8,10,14-15H2,1H3/t16-,17+,19-,20-,21+,22-/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol has a molecular weight of 503.50 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 91129164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).