deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

C28H33ClO5S — CID 91040842

IUPACdeuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILES[2H]COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/t18?,19-,20-,27+/m1/s1/i3D
InChIKeyYCCZFNGAOPQUGR-ZJJAGZDRSA-N
MW518.09 g/mol
LogP5.34
Rot. Bonds10

About deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (PubChem CID 91040842) has the molecular formula C28H33ClO5S and a molecular weight of 518.09 g/mol. Its IUPAC name is deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.

Molecular Properties

Compound Namedeuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
PubChem CID91040842
Molecular FormulaC28H33ClO5S
Molecular Weight518.09 g/mol
Exact Mass517.18
IUPAC Namedeuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILES[2H]COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/t18?,19-,20-,27+/m1/s1/i3D
InChIKeyYCCZFNGAOPQUGR-ZJJAGZDRSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90963992
(2S,3S,4S,5R)-6-[1-[(1R,2S,5R)-5-(6-carboxyhex-2-ynyl)-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91060227
propan-2-yl 7-[(1R,4S,5R)-5-[(3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67018014
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 46928378
propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate
CID 71737139
formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 59738207
(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
CID 88563497
(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70791097
deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
CID 91514437
amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 58252437
7-[(1R,4S,5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
CID 67311693
CID 66876056
CID 66876056

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The IUPAC name of deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (CID 91040842) is deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.
What is the SMILES notation for deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The canonical SMILES for deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is [2H]COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The InChIKey is YCCZFNGAOPQUGR-ZJJAGZDRSA-N. The full InChI is InChI=1S/C28H33ClO5S/c1-28(2)26(32)19(10-6-4-5-7-13-24(31)34-3)20(27(28)33)16-14-18(30)15-17-23-25(29)21-11-8-9-12-22(21)35-23/h8-9,11-12,14,16,18-20,27,30,33H,5,7,10,13,15,17H2,1-3H3/t18?,19-,20-,27+/m1/s1/i3D.
What are the key properties of deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate has a molecular weight of 518.09 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is sourced from PubChem (CID 91040842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).