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

C23H35ClO5S — CID 70212391

IUPACcis-(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
SMILESCC[C@@H](/C=C(/c1ccc(Cl)s1)C1C(C/C=C\CCCC(O)CO)[C@@H](O)C[C@H]1O)OC
InChIInChI=1S/C23H35ClO5S/c1-3-16(29-2)12-18(21-10-11-22(24)30-21)23-17(19(27)13-20(23)28)9-7-5-4-6-8-15(26)14-25/h5,7,10-12,15-17,19-20,23,25-28H,3-4,6,8-9,13-14H2,1-2H3/b7-5-,18-12-/t15?,16-,17?,19-,20+,23?/m0/s1
InChIKeyYCPGMJZJILKUNC-VQZZTTDBSA-N
MW459.05 g/mol
LogP4.04
Rot. Bonds12

About 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

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 (PubChem CID 70212391) has the molecular formula C23H35ClO5S and a molecular weight of 459.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID70212391
Molecular FormulaC23H35ClO5S
Molecular Weight459.05 g/mol
Exact Mass458.19
IUPAC Namecis-(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
SMILESCC[C@@H](/C=C(/c1ccc(Cl)s1)C1C(C/C=C\CCCC(O)CO)[C@@H](O)C[C@H]1O)OC
InChIInChI=1S/C23H35ClO5S/c1-3-16(29-2)12-18(21-10-11-22(24)30-21)23-17(19(27)13-20(23)28)9-7-5-4-6-8-15(26)14-25/h5,7,10-12,15-17,19-20,23,25-28H,3-4,6,8-9,13-14H2,1-2H3/b7-5-,18-12-/t15?,16-,17?,19-,20+,23?/m0/s1
InChIKeyYCPGMJZJILKUNC-VQZZTTDBSA-N
XLogP4.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.05
LogP ≤ 54.04
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

4-[(E)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(E)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 22628711
(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
(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
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
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(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-one
CID 70212567
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
(E)-7-[3,5-dihydroxy-2-[(E)-4-hydroxynon-2-en-2-yl]cyclopentyl]hept-5-enoic acid
CID 20655967
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
CID 89201023
CID 89201023
7-[(1R)-3,5-dihydroxy-2-[3-methoxy-5-(2-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91226530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](/C=C(/c1ccc(Cl)s1)C1C(C/C=C\CCCC(O)CO)[C@@H](O)C[C@H]1O)OC.
What is the InChIKey of 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?
The InChIKey is YCPGMJZJILKUNC-VQZZTTDBSA-N. The full InChI is InChI=1S/C23H35ClO5S/c1-3-16(29-2)12-18(21-10-11-22(24)30-21)23-17(19(27)13-20(23)28)9-7-5-4-6-8-15(26)14-25/h5,7,10-12,15-17,19-20,23,25-28H,3-4,6,8-9,13-14H2,1-2H3/b7-5-,18-12-/t15?,16-,17?,19-,20+,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.05 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70212391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).