(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol

C27H38O4Si — CID 134931829

IUPAC(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
SMILESCC[C@@H]1OC(CO)[C@H](O)C/C=C\C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-5-24-25(19-13-12-18-23(29)26(20-28)30-24)31-32(27(2,3)4,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-17,23-26,28-29H,5,18-20H2,1-4H3/b13-12-/t23-,24+,25-,26?/m1/s1
InChIKeyONTCQIAGFKXGNS-RLAKUTCJSA-N
MW454.68 g/mol
LogP3.80
Rot. Bonds6

About (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol

(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol (PubChem CID 134931829) has the molecular formula C27H38O4Si and a molecular weight of 454.68 g/mol. Its IUPAC name is (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol.

Molecular Properties

Compound Name(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
PubChem CID134931829
Molecular FormulaC27H38O4Si
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Name(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
SMILESCC[C@@H]1OC(CO)[C@H](O)C/C=C\C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-5-24-25(19-13-12-18-23(29)26(20-28)30-24)31-32(27(2,3)4,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-17,23-26,28-29H,5,18-20H2,1-4H3/b13-12-/t23-,24+,25-,26?/m1/s1
InChIKeyONTCQIAGFKXGNS-RLAKUTCJSA-N
XLogP3.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 24797076
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 10811969
2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde
CID 11628524
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(3R,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-ol
CID 164669991
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
2-[(2R,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methyloxan-2-yl]ethanol
CID 101389307
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
CID 88569468
CID 88569468
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
CID 171122436

Frequently Asked Questions

What is the IUPAC name of (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The IUPAC name of (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol (CID 134931829) is (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol.
What is the SMILES notation for (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The canonical SMILES for (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol is CC[C@@H]1OC(CO)[C@H](O)C/C=C\C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The InChIKey is ONTCQIAGFKXGNS-RLAKUTCJSA-N. The full InChI is InChI=1S/C27H38O4Si/c1-5-24-25(19-13-12-18-23(29)26(20-28)30-24)31-32(27(2,3)4,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-17,23-26,28-29H,5,18-20H2,1-4H3/b13-12-/t23-,24+,25-,26?/m1/s1.
What are the key properties of (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol has a molecular weight of 454.68 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol is sourced from PubChem (CID 134931829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).