7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide

C31H57NO7Si — CID 173270227

IUPAC7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide
SMILESCOCNC(=O)CCCC=CC[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C31H57NO7Si/c1-31(2,3)30(39-40(5)6)29-23(15-9-7-8-10-16-26(33)32-22-34-4)24(37-27-17-11-13-19-35-27)21-25(29)38-28-18-12-14-20-36-28/h7,9,23-25,27-30,40H,8,10-22H2,1-6H3,(H,32,33)/t23-,24-,25+,27?,28?,29-,30?/m0/s1
InChIKeyQYQJVYUYJPQPAH-KDERIALVSA-N
MW583.88 g/mol
LogP5.70
Rot. Bonds15

About 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide

7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide (PubChem CID 173270227) has the molecular formula C31H57NO7Si and a molecular weight of 583.88 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide
PubChem CID173270227
Molecular FormulaC31H57NO7Si
Molecular Weight583.88 g/mol
Exact Mass583.39
IUPAC Name7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide
SMILESCOCNC(=O)CCCC=CC[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C31H57NO7Si/c1-31(2,3)30(39-40(5)6)29-23(15-9-7-8-10-16-26(33)32-22-34-4)24(37-27-17-11-13-19-35-27)21-25(29)38-28-18-12-14-20-36-28/h7,9,23-25,27-30,40H,8,10-22H2,1-6H3,(H,32,33)/t23-,24-,25+,27?,28?,29-,30?/m0/s1
InChIKeyQYQJVYUYJPQPAH-KDERIALVSA-N
XLogP5.70
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.88
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 86757020
CID 86757020
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54200942
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 173040304
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
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
7-[(1R,2R,3R,4S,5R)-3-(dimethoxymethyl)-4-(oxan-2-yloxy)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 88781098
(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
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide?
The IUPAC name of 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide (CID 173270227) is 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide?
The canonical SMILES for 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide is COCNC(=O)CCCC=CC[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide?
The InChIKey is QYQJVYUYJPQPAH-KDERIALVSA-N. The full InChI is InChI=1S/C31H57NO7Si/c1-31(2,3)30(39-40(5)6)29-23(15-9-7-8-10-16-26(33)32-22-34-4)24(37-27-17-11-13-19-35-27)21-25(29)38-28-18-12-14-20-36-28/h7,9,23-25,27-30,40H,8,10-22H2,1-6H3,(H,32,33)/t23-,24-,25+,27?,28?,29-,30?/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide?
7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide has a molecular weight of 583.88 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-N-(methoxymethyl)hept-5-enamide is sourced from PubChem (CID 173270227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).