[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

C19H28ClNO7 — CID 51049446

IUPAC[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C
InChIInChI=1S/C19H28ClNO7/c1-11(2)5-6-13-17(3,28-13)19(24)15(25-4)12(7-8-18(19)10-26-18)27-16(23)21-14(22)9-20/h5,12-13,15,24H,6-10H2,1-4H3,(H,21,22,23)/t12-,13?,15-,17-,18+,19+/m1/s1
InChIKeyFKCDGEJMNPWXAE-MPLXHEPMSA-N
MW417.89 g/mol
LogP1.67
Rot. Bonds6

About [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (PubChem CID 51049446) has the molecular formula C19H28ClNO7 and a molecular weight of 417.89 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
PubChem CID51049446
Molecular FormulaC19H28ClNO7
Molecular Weight417.89 g/mol
Exact Mass417.16
IUPAC Name[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C
InChIInChI=1S/C19H28ClNO7/c1-11(2)5-6-13-17(3,28-13)19(24)15(25-4)12(7-8-18(19)10-26-18)27-16(23)21-14(22)9-20/h5,12-13,15,24H,6-10H2,1-4H3,(H,21,22,23)/t12-,13?,15-,17-,18+,19+/m1/s1
InChIKeyFKCDGEJMNPWXAE-MPLXHEPMSA-N
XLogP1.67
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (CID 51049446) is [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C.
What is the InChIKey of [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The InChIKey is FKCDGEJMNPWXAE-MPLXHEPMSA-N. The full InChI is InChI=1S/C19H28ClNO7/c1-11(2)5-6-13-17(3,28-13)19(24)15(25-4)12(7-8-18(19)10-26-18)27-16(23)21-14(22)9-20/h5,12-13,15,24H,6-10H2,1-4H3,(H,21,22,23)/t12-,13?,15-,17-,18+,19+/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
[(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate has a molecular weight of 417.89 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4-hydroxy-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 51049446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).