(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal

C19H36O5Si — CID 42603532

IUPAC(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC(C)(C)OCC[C@H]2O[C@H]1[C@H](C)C=O
InChIInChI=1S/C19H36O5Si/c1-7-25(8-2,9-3)24-17-12-16-15(22-18(17)14(4)13-20)10-11-21-19(5,6)23-16/h13-18H,7-12H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyOJTVDRMQSXAKDB-DZVNLGKHSA-N
MW372.58 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal

(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal (PubChem CID 42603532) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
PubChem CID42603532
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC(C)(C)OCC[C@H]2O[C@H]1[C@H](C)C=O
InChIInChI=1S/C19H36O5Si/c1-7-25(8-2,9-3)24-17-12-16-15(22-18(17)14(4)13-20)10-11-21-19(5,6)23-16/h13-18H,7-12H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyOJTVDRMQSXAKDB-DZVNLGKHSA-N
XLogP3.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal with MolForge

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Related Compounds

(2R)-2-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]propanal
CID 11099136
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
(2S)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 101368660
(2R)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 135079130
2-[(2R,3S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 175882106
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptanal
CID 10475284
2-[(2S,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]acetaldehyde
CID 10907405
(2S)-2-[(3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanal
CID 11114312
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal
CID 11234125
1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
CID 11316679
methyl 2-[(2R,3R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-4-oxobutan-2-yl]oxan-2-yl]acetate
CID 23730193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal?
The IUPAC name of (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal (CID 42603532) is (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal.
What is the SMILES notation for (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal?
The canonical SMILES for (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC(C)(C)OCC[C@H]2O[C@H]1[C@H](C)C=O.
What is the InChIKey of (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal?
The InChIKey is OJTVDRMQSXAKDB-DZVNLGKHSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-7-25(8-2,9-3)24-17-12-16-15(22-18(17)14(4)13-20)10-11-21-19(5,6)23-16/h13-18H,7-12H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal?
(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal has a molecular weight of 372.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal is sourced from PubChem (CID 42603532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).