CID 15981513

C41H52O7Si — CID 15981513

IUPAC—
SMILESCOc1ccc(COC[C@@H]2C=CC[C@]3(CC[C@@]4(O[C@@H]5C[C@@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1
InChIInChI=1S/C41H52O7Si/c1-30-25-37-38(26-34(45-37)29-44-49(39(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36)47-41(30)24-23-40(48-41)22-12-13-33(46-40)28-43-27-31-18-20-32(42-5)21-19-31/h6-21,30,33-34,37-38H,22-29H2,1-5H3/t30-,33+,34+,37-,38-,40+,41-/m1/s1
InChIKeyTVAHSSJDDOYEDA-QMVKAWGESA-N
MW684.95 g/mol
LogP6.92
Rot. Bonds10

About CID 15981513

CID 15981513 (PubChem CID 15981513) has the molecular formula C41H52O7Si and a molecular weight of 684.95 g/mol.

Molecular Properties

Compound NameCID 15981513
PubChem CID15981513
Molecular FormulaC41H52O7Si
Molecular Weight684.95 g/mol
Exact Mass684.35
IUPAC Name—
SMILESCOc1ccc(COC[C@@H]2C=CC[C@]3(CC[C@@]4(O[C@@H]5C[C@@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1
InChIInChI=1S/C41H52O7Si/c1-30-25-37-38(26-34(45-37)29-44-49(39(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36)47-41(30)24-23-40(48-41)22-12-13-33(46-40)28-43-27-31-18-20-32(42-5)21-19-31/h6-21,30,33-34,37-38H,22-29H2,1-5H3/t30-,33+,34+,37-,38-,40+,41-/m1/s1
InChIKeyTVAHSSJDDOYEDA-QMVKAWGESA-N
XLogP6.92
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.95
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676
3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
CID 11271928
2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
CID 11051036
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
tert-butyl-diphenyl-[[(1'R,2R,3'R,5'S,6S,7'R,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
CID 101339853
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
tert-butyl-[[(1R,3R,4R,5R,7R)-4-methyl-3-(phenylmethoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-diphenylsilane
CID 45379868
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974176
(2R,3R)-4-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3-[(4-methoxyphenyl)methoxy]-2-methylbutanal
CID 11205089

Frequently Asked Questions

What is the IUPAC name of CID 15981513?
The IUPAC name of CID 15981513 (CID 15981513) is not available.
What is the SMILES notation for CID 15981513?
The canonical SMILES for CID 15981513 is COc1ccc(COC[C@@H]2C=CC[C@]3(CC[C@@]4(O[C@@H]5C[C@@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1.
What is the InChIKey of CID 15981513?
The InChIKey is TVAHSSJDDOYEDA-QMVKAWGESA-N. The full InChI is InChI=1S/C41H52O7Si/c1-30-25-37-38(26-34(45-37)29-44-49(39(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36)47-41(30)24-23-40(48-41)22-12-13-33(46-40)28-43-27-31-18-20-32(42-5)21-19-31/h6-21,30,33-34,37-38H,22-29H2,1-5H3/t30-,33+,34+,37-,38-,40+,41-/m1/s1.
What are the key properties of CID 15981513?
CID 15981513 has a molecular weight of 684.95 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15981513 is sourced from PubChem (CID 15981513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).