CID 86757020

C29H51O7Si — CID 86757020

IUPAC—
SMILESC[Si](C)OC([C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C29H51O7Si/c1-29(2,3)28(36-37(4)5)27-21(14-8-6-7-9-15-24(30)31)22(34-25-16-10-12-18-32-25)20-23(27)35-26-17-11-13-19-33-26/h6,8,21-23,25-28H,7,9-20H2,1-5H3,(H,30,31)/b8-6-/t21-,22-,23+,25?,26?,27-,28?/m0/s1
InChIKeyLHIDJHITKFKTNC-NONIZBDQSA-N
MW539.81 g/mol
LogP6.33
Rot. Bonds13

About CID 86757020

CID 86757020 (PubChem CID 86757020) has the molecular formula C29H51O7Si and a molecular weight of 539.81 g/mol.

Molecular Properties

Compound NameCID 86757020
PubChem CID86757020
Molecular FormulaC29H51O7Si
Molecular Weight539.81 g/mol
Exact Mass539.34
IUPAC Name—
SMILESC[Si](C)OC([C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C29H51O7Si/c1-29(2,3)28(36-37(4)5)27-21(14-8-6-7-9-15-24(30)31)22(34-25-16-10-12-18-32-25)20-23(27)35-26-17-11-13-19-33-26/h6,8,21-23,25-28H,7,9-20H2,1-5H3,(H,30,31)/b8-6-/t21-,22-,23+,25?,26?,27-,28?/m0/s1
InChIKeyLHIDJHITKFKTNC-NONIZBDQSA-N
XLogP6.33
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-7-[5-acetyloxy-2-(2-tert-butylsilyloxypropan-2-yl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 173366025
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57264714
(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
(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 67635587
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921

Frequently Asked Questions

What is the IUPAC name of CID 86757020?
The IUPAC name of CID 86757020 (CID 86757020) is not available.
What is the SMILES notation for CID 86757020?
The canonical SMILES for CID 86757020 is C[Si](C)OC([C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)C(C)(C)C.
What is the InChIKey of CID 86757020?
The InChIKey is LHIDJHITKFKTNC-NONIZBDQSA-N. The full InChI is InChI=1S/C29H51O7Si/c1-29(2,3)28(36-37(4)5)27-21(14-8-6-7-9-15-24(30)31)22(34-25-16-10-12-18-32-25)20-23(27)35-26-17-11-13-19-33-26/h6,8,21-23,25-28H,7,9-20H2,1-5H3,(H,30,31)/b8-6-/t21-,22-,23+,25?,26?,27-,28?/m0/s1.
What are the key properties of CID 86757020?
CID 86757020 has a molecular weight of 539.81 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86757020 is sourced from PubChem (CID 86757020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).