[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate

C35H40O7 — CID 70557492

IUPAC[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate
SMILESCOC(=O)CCC=CCC[C@@H]1[C@@H](C(OC)OC)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1Oc1ccccc1
InChIInChI=1S/C35H40O7/c1-38-32(36)19-13-5-4-12-18-29-30(41-28-16-10-7-11-17-28)24-31(33(29)35(39-2)40-3)42-34(37)27-22-20-26(21-23-27)25-14-8-6-9-15-25/h4-11,14-17,20-23,29-31,33,35H,12-13,18-19,24H2,1-3H3/t29-,30+,31+,33+/m0/s1
InChIKeyJCCCCBJXWKKPGD-AMTAJSKDSA-N
MW572.70 g/mol
LogP6.87
Rot. Bonds14

About [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate

[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate (PubChem CID 70557492) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate
PubChem CID70557492
Molecular FormulaC35H40O7
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Name[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate
SMILESCOC(=O)CCC=CCC[C@@H]1[C@@H](C(OC)OC)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1Oc1ccccc1
InChIInChI=1S/C35H40O7/c1-38-32(36)19-13-5-4-12-18-29-30(41-28-16-10-7-11-17-28)24-31(33(29)35(39-2)40-3)42-34(37)27-22-20-26(21-23-27)25-14-8-6-9-15-25/h4-11,14-17,20-23,29-31,33,35H,12-13,18-19,24H2,1-3H3/t29-,30+,31+,33+/m0/s1
InChIKeyJCCCCBJXWKKPGD-AMTAJSKDSA-N
XLogP6.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate
CID 123679043
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
CID 57306408
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
[(2R,9aS)-5-methoxy-1-(3-oxopropyl)-2,3,3a,4,4a,8a,9,9a-octahydro-1H-cyclopenta[b]naphthalen-2-yl] 4-phenylbenzoate
CID 145059065
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl (Z)-6-[(1R,2S,5S)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hex-4-enoate
CID 67726586
[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
CID 15018451
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate?
The IUPAC name of [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate (CID 70557492) is [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate.
What is the SMILES notation for [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate?
The canonical SMILES for [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate is COC(=O)CCC=CCC[C@@H]1[C@@H](C(OC)OC)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1Oc1ccccc1.
What is the InChIKey of [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate?
The InChIKey is JCCCCBJXWKKPGD-AMTAJSKDSA-N. The full InChI is InChI=1S/C35H40O7/c1-38-32(36)19-13-5-4-12-18-29-30(41-28-16-10-7-11-17-28)24-31(33(29)35(39-2)40-3)42-34(37)27-22-20-26(21-23-27)25-14-8-6-9-15-25/h4-11,14-17,20-23,29-31,33,35H,12-13,18-19,24H2,1-3H3/t29-,30+,31+,33+/m0/s1.
What are the key properties of [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate?
[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate has a molecular weight of 572.70 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate is sourced from PubChem (CID 70557492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).