(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol

C20H40O5Si2 — CID 134830826

IUPAC(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
SMILESC=CC[C@H]1OC[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2C1O
InChIInChI=1S/C20H40O5Si2/c1-10-11-17-19(21)20-18(12-22-17)23-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18-,19?,20?/m1/s1
InChIKeyQMSSPWGDELCMLB-UVHRUJRTSA-N
MW416.71 g/mol
LogP4.65
Rot. Bonds6

About (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol

(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol (PubChem CID 134830826) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol.

Molecular Properties

Compound Name(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
PubChem CID134830826
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
SMILESC=CC[C@H]1OC[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2C1O
InChIInChI=1S/C20H40O5Si2/c1-10-11-17-19(21)20-18(12-22-17)23-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18-,19?,20?/m1/s1
InChIKeyQMSSPWGDELCMLB-UVHRUJRTSA-N
XLogP4.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 54.65
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'}

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Related Compounds

(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 101471318
(6aR,8S)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 134830804
(2S,3R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-6-prop-2-enyloxan-3-ol
CID 162416828
(2S,3R,5S)-2-prop-2-enyl-5-[3-tri(propan-2-yl)silyloxypropyl]oxolan-3-ol
CID 178184676
(2S,3R,4S,5R,6R)-2-prop-2-enyl-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-ol
CID 22868382
(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol
CID 140867306
(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 140867321
(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol
CID 140867325
(6aR,8R,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 168140238
(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 173655515
(2S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 173655721
(2S,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol
CID 173655729

Frequently Asked Questions

What is the IUPAC name of (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The IUPAC name of (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol (CID 134830826) is (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol.
What is the SMILES notation for (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The canonical SMILES for (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol is C=CC[C@H]1OC[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2C1O.
What is the InChIKey of (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The InChIKey is QMSSPWGDELCMLB-UVHRUJRTSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-10-11-17-19(21)20-18(12-22-17)23-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18-,19?,20?/m1/s1.
What are the key properties of (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol has a molecular weight of 416.71 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol is sourced from PubChem (CID 134830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).