(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran

C36H46O5Si — CID 11387714

IUPAC(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
SMILESC=C[C@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O[Si]1(C(C)C)C(C)C
InChIInChI=1S/C36H46O5Si/c1-6-32-34-36(41-42(32,26(2)3)27(4)5)35(39-24-30-20-14-9-15-21-30)33(38-23-29-18-12-8-13-19-29)31(40-34)25-37-22-28-16-10-7-11-17-28/h6-21,26-27,31-36H,1,22-25H2,2-5H3/t31-,32+,33-,34+,35+,36-/m1/s1
InChIKeyPUNAIRMTATUBEZ-RDLPTSJHSA-N
MW586.85 g/mol
LogP7.86
Rot. Bonds13

About (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran

(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran (PubChem CID 11387714) has the molecular formula C36H46O5Si and a molecular weight of 586.85 g/mol. Its IUPAC name is (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran.

Molecular Properties

Compound Name(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
PubChem CID11387714
Molecular FormulaC36H46O5Si
Molecular Weight586.85 g/mol
Exact Mass586.31
IUPAC Name(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
SMILESC=C[C@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O[Si]1(C(C)C)C(C)C
InChIInChI=1S/C36H46O5Si/c1-6-32-34-36(41-42(32,26(2)3)27(4)5)35(39-24-30-20-14-9-15-21-30)33(38-23-29-18-12-8-13-19-29)31(40-34)25-37-22-28-16-10-7-11-17-28/h6-21,26-27,31-36H,1,22-25H2,2-5H3/t31-,32+,33-,34+,35+,36-/m1/s1
InChIKeyPUNAIRMTATUBEZ-RDLPTSJHSA-N
XLogP7.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414628
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 10814448
(2R,3S,4R,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 15726291
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 15726289
(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 44414090
(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 44414215
(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 44414230
(2R,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 44414242
(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 44414594
(2S,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414611

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?
The IUPAC name of (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran (CID 11387714) is (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran.
What is the SMILES notation for (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?
The canonical SMILES for (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran is C=C[C@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O[Si]1(C(C)C)C(C)C.
What is the InChIKey of (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?
The InChIKey is PUNAIRMTATUBEZ-RDLPTSJHSA-N. The full InChI is InChI=1S/C36H46O5Si/c1-6-32-34-36(41-42(32,26(2)3)27(4)5)35(39-24-30-20-14-9-15-21-30)33(38-23-29-18-12-8-13-19-29)31(40-34)25-37-22-28-16-10-7-11-17-28/h6-21,26-27,31-36H,1,22-25H2,2-5H3/t31-,32+,33-,34+,35+,36-/m1/s1.
What are the key properties of (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?
(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran has a molecular weight of 586.85 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran is sourced from PubChem (CID 11387714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).