tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate

C19H32O6 — CID 102427486

IUPACtert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate
SMILESCC[C@@H]1C(=O)CC[C@H](O)[C@@H]([C@H]2COC(C)(C)O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O6/c1-7-11-12(20)8-9-13(21)16(14-10-23-19(5,6)24-14)15(11)17(22)25-18(2,3)4/h11,13-16,21H,7-10H2,1-6H3/t11-,13+,14-,15?,16+/m1/s1
InChIKeyXADGMFXJORDPNL-YHTSWELHSA-N
MW356.46 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate

tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate (PubChem CID 102427486) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate
PubChem CID102427486
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Nametert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate
SMILESCC[C@@H]1C(=O)CC[C@H](O)[C@@H]([C@H]2COC(C)(C)O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O6/c1-7-11-12(20)8-9-13(21)16(14-10-23-19(5,6)24-14)15(11)17(22)25-18(2,3)4/h11,13-16,21H,7-10H2,1-6H3/t11-,13+,14-,15?,16+/m1/s1
InChIKeyXADGMFXJORDPNL-YHTSWELHSA-N
XLogP2.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 15342728
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10044010
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 175882997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate (CID 102427486) is tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate is CC[C@@H]1C(=O)CC[C@H](O)[C@@H]([C@H]2COC(C)(C)O2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate?
The InChIKey is XADGMFXJORDPNL-YHTSWELHSA-N. The full InChI is InChI=1S/C19H32O6/c1-7-11-12(20)8-9-13(21)16(14-10-23-19(5,6)24-14)15(11)17(22)25-18(2,3)4/h11,13-16,21H,7-10H2,1-6H3/t11-,13+,14-,15?,16+/m1/s1.
What are the key properties of tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate?
tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 102427486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).