methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate

C33H51O9P — CID 57137607

IUPACmethyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@H](OC2CCCCO2)C[C@H](OC2CCCCO2)[C@H]1COP(=O)(CCc1ccccc1)OC
InChIInChI=1S/C33H51O9P/c1-36-31(34)17-9-4-3-8-16-27-28(25-40-43(35,37-2)23-20-26-14-6-5-7-15-26)30(42-33-19-11-13-22-39-33)24-29(27)41-32-18-10-12-21-38-32/h5-7,9,14-15,17,27-30,32-33H,3-4,8,10-13,16,18-25H2,1-2H3/t27?,28-,29+,30-,32?,33?,43?/m0/s1
InChIKeyKQZXWCKGQPFPFZ-XGWLRGMVSA-N
MW622.74 g/mol
LogP6.83
Rot. Bonds17

About methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate

methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate (PubChem CID 57137607) has the molecular formula C33H51O9P and a molecular weight of 622.74 g/mol. Its IUPAC name is methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate
PubChem CID57137607
Molecular FormulaC33H51O9P
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Namemethyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@H](OC2CCCCO2)C[C@H](OC2CCCCO2)[C@H]1COP(=O)(CCc1ccccc1)OC
InChIInChI=1S/C33H51O9P/c1-36-31(34)17-9-4-3-8-16-27-28(25-40-43(35,37-2)23-20-26-14-6-5-7-15-26)30(42-33-19-11-13-22-39-33)24-29(27)41-32-18-10-12-21-38-32/h5-7,9,14-15,17,27-30,32-33H,3-4,8,10-13,16,18-25H2,1-2H3/t27?,28-,29+,30-,32?,33?,43?/m0/s1
InChIKeyKQZXWCKGQPFPFZ-XGWLRGMVSA-N
XLogP6.83
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
CID 58657879
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
CID 70606698
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 54567887
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate (CID 57137607) is methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate is COC(=O)C=CCCCCC1[C@H](OC2CCCCO2)C[C@H](OC2CCCCO2)[C@H]1COP(=O)(CCc1ccccc1)OC.
What is the InChIKey of methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The InChIKey is KQZXWCKGQPFPFZ-XGWLRGMVSA-N. The full InChI is InChI=1S/C33H51O9P/c1-36-31(34)17-9-4-3-8-16-27-28(25-40-43(35,37-2)23-20-26-14-6-5-7-15-26)30(42-33-19-11-13-22-39-33)24-29(27)41-32-18-10-12-21-38-32/h5-7,9,14-15,17,27-30,32-33H,3-4,8,10-13,16,18-25H2,1-2H3/t27?,28-,29+,30-,32?,33?,43?/m0/s1.
What are the key properties of methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate has a molecular weight of 622.74 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 57137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).