(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol

C33H40O5Si — CID 11592011

IUPAC(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol
SMILESC/C1=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C1
InChIInChI=1S/C33H40O5Si/c1-24-20-28(34)30(37-31-22-35-32(38-29(31)21-24)25-14-8-5-9-15-25)23-36-39(33(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,21,28-32,34H,20,22-23H2,1-4H3/b24-21-/t28-,29+,30+,31-,32-/m1/s1
InChIKeyLLLRNWREUWXEDX-ZUYFKCLSSA-N
MW544.76 g/mol
LogP5.14
Rot. Bonds6

About (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol

(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol (PubChem CID 11592011) has the molecular formula C33H40O5Si and a molecular weight of 544.76 g/mol. Its IUPAC name is (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol
PubChem CID11592011
Molecular FormulaC33H40O5Si
Molecular Weight544.76 g/mol
Exact Mass544.26
IUPAC Name(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol
SMILESC/C1=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C1
InChIInChI=1S/C33H40O5Si/c1-24-20-28(34)30(37-31-22-35-32(38-29(31)21-24)25-14-8-5-9-15-25)23-36-39(33(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,21,28-32,34H,20,22-23H2,1-4H3/b24-21-/t28-,29+,30+,31-,32-/m1/s1
InChIKeyLLLRNWREUWXEDX-ZUYFKCLSSA-N
XLogP5.14
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylselanyloxolan-3-ol
CID 10896506
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 90710477
(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-hydroxypropan-2-yloxy)oxolan-3-ol
CID 144948924
(1R)-1-[(2S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]ethane-1,2-diol
CID 11452775
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-ol
CID 162409626
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol?
The IUPAC name of (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol (CID 11592011) is (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol.
What is the SMILES notation for (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol?
The canonical SMILES for (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol is C/C1=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C1.
What is the InChIKey of (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol?
The InChIKey is LLLRNWREUWXEDX-ZUYFKCLSSA-N. The full InChI is InChI=1S/C33H40O5Si/c1-24-20-28(34)30(37-31-22-35-32(38-29(31)21-24)25-14-8-5-9-15-25)23-36-39(33(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,21,28-32,34H,20,22-23H2,1-4H3/b24-21-/t28-,29+,30+,31-,32-/m1/s1.
What are the key properties of (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol?
(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol has a molecular weight of 544.76 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol is sourced from PubChem (CID 11592011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).