(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one

C21H32O5Si — CID 11036619

IUPAC(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CCC1=O
InChIInChI=1S/C21H32O5Si/c1-21(2,3)27(4,5)24-14-18-16(22)11-12-17-19(25-18)13-23-20(26-17)15-9-7-6-8-10-15/h6-10,17-20H,11-14H2,1-5H3/t17-,18-,19+,20+/m0/s1
InChIKeyYWJVRTWTMLOFBO-VNTMZGSJSA-N
MW392.57 g/mol
LogP4.24
Rot. Bonds4

About (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one

(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one (PubChem CID 11036619) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one.

Molecular Properties

Compound Name(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one
PubChem CID11036619
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CCC1=O
InChIInChI=1S/C21H32O5Si/c1-21(2,3)27(4,5)24-14-18-16(22)11-12-17-19(25-18)13-23-20(26-17)15-9-7-6-8-10-15/h6-10,17-20H,11-14H2,1-5H3/t17-,18-,19+,20+/m0/s1
InChIKeyYWJVRTWTMLOFBO-VNTMZGSJSA-N
XLogP4.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one with MolForge

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Related Compounds

trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
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CID 11732265
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
CID 134971356
(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylazetidin-2-one
CID 135070018
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 76787690
[(6R,8S,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 157142781
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
(2R,4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11539167
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 11185375
(6S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 157295900
(6S,8R,8aR)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;(4R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-one;(3R,4S,6S)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 123841784
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one?
The IUPAC name of (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one (CID 11036619) is (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one.
What is the SMILES notation for (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one?
The canonical SMILES for (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CCC1=O.
What is the InChIKey of (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one?
The InChIKey is YWJVRTWTMLOFBO-VNTMZGSJSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-21(2,3)27(4,5)24-14-18-16(22)11-12-17-19(25-18)13-23-20(26-17)15-9-7-6-8-10-15/h6-10,17-20H,11-14H2,1-5H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one?
(2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one has a molecular weight of 392.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one is sourced from PubChem (CID 11036619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).