[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

C23H31NO8 — CID 126591767

IUPAC[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C23H31NO8/c1-15(2)11-13-29-22(3,4)20-19(28-5)18(10-12-23(20)14-30-23)32-21(25)31-17-8-6-16(7-9-17)24(26)27/h6-9,11,18-20H,10,12-14H2,1-5H3/t18-,19-,20-,23+/m1/s1
InChIKeySMCVAYGZHVRMIY-URFJDIBFSA-N
MW449.50 g/mol
LogP4.43
Rot. Bonds8

About [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (PubChem CID 126591767) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
PubChem CID126591767
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C23H31NO8/c1-15(2)11-13-29-22(3,4)20-19(28-5)18(10-12-23(20)14-30-23)32-21(25)31-17-8-6-16(7-9-17)24(26)27/h6-9,11,18-20H,10,12-14H2,1-5H3/t18-,19-,20-,23+/m1/s1
InChIKeySMCVAYGZHVRMIY-URFJDIBFSA-N
XLogP4.43
TPSA109.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 19065979
(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 143815012
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate
CID 146543952
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(4-nitroanilino)acetate
CID 142224130
(2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride
CID 158659901
4-[2-(azetidin-3-yl)ethyl]morpholine;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 162087137
dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 159527661
[(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate
CID 130226499
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate
CID 146543944
(2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 158865036
N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-4-nitrobenzamide
CID 89173308
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine
CID 143815031

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (CID 126591767) is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2.
What is the InChIKey of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?
The InChIKey is SMCVAYGZHVRMIY-URFJDIBFSA-N. The full InChI is InChI=1S/C23H31NO8/c1-15(2)11-13-29-22(3,4)20-19(28-5)18(10-12-23(20)14-30-23)32-21(25)31-17-8-6-16(7-9-17)24(26)27/h6-9,11,18-20H,10,12-14H2,1-5H3/t18-,19-,20-,23+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate has a molecular weight of 449.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 126591767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).