(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione

C32H58O5Si — CID 11497661

IUPAC(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione
SMILESCCCCCC/C=C\CCCCCCCCC[C@@]12C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O[C@@H](C)C(=O)O2
InChIInChI=1S/C32H58O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-25-28(37-38(6,7)31(3,4)5)27(33)24-29(32)35-26(2)30(34)36-32/h13-14,26,28-29H,8-12,15-25H2,1-7H3/b14-13-/t26-,28-,29+,32+/m0/s1
InChIKeyDXMKDZGGSHUVRB-PXIOQAHPSA-N
MW550.90 g/mol
LogP8.85
Rot. Bonds17

About (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione

(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione (PubChem CID 11497661) has the molecular formula C32H58O5Si and a molecular weight of 550.90 g/mol. Its IUPAC name is (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione.

Molecular Properties

Compound Name(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione
PubChem CID11497661
Molecular FormulaC32H58O5Si
Molecular Weight550.90 g/mol
Exact Mass550.41
IUPAC Name(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione
SMILESCCCCCC/C=C\CCCCCCCCC[C@@]12C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O[C@@H](C)C(=O)O2
InChIInChI=1S/C32H58O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-25-28(37-38(6,7)31(3,4)5)27(33)24-29(32)35-26(2)30(34)36-32/h13-14,26,28-29H,8-12,15-25H2,1-7H3/b14-13-/t26-,28-,29+,32+/m0/s1
InChIKeyDXMKDZGGSHUVRB-PXIOQAHPSA-N
XLogP8.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68733852
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
tert-butyl-dimethyl-[(Z)-tetracos-15-enoxy]silane
CID 6430267
tert-butyl-[(Z)-icos-5-enoxy]-dimethylsilane
CID 6430269
tert-butyl-dimethyl-[(E)-octadec-6-enoxy]silane
CID 6430282
[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane
CID 12964921
(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one
CID 10551865
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-methylcyclopent-2-en-1-one
CID 67642304
10-[3-[tert-butyl(dimethyl)silyl]oxy-1-(10-oxodecyl)cyclopentyl]decanal
CID 140956876
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-heptan-2-yl]pyrrolidin-2-one
CID 10733992
(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
CID 50915521

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione?
The IUPAC name of (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione (CID 11497661) is (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione.
What is the SMILES notation for (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione?
The canonical SMILES for (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione is CCCCCC/C=C\CCCCCCCCC[C@@]12C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O[C@@H](C)C(=O)O2.
What is the InChIKey of (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione?
The InChIKey is DXMKDZGGSHUVRB-PXIOQAHPSA-N. The full InChI is InChI=1S/C32H58O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-25-28(37-38(6,7)31(3,4)5)27(33)24-29(32)35-26(2)30(34)36-32/h13-14,26,28-29H,8-12,15-25H2,1-7H3/b14-13-/t26-,28-,29+,32+/m0/s1.
What are the key properties of (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione?
(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione has a molecular weight of 550.90 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione is sourced from PubChem (CID 11497661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).