[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate

C24H29NO6 — CID 102512904

IUPAC[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]23C=CC(=O)O3)cc1
InChIInChI=1S/C24H29NO6/c1-14(2)19-10-5-15(3)13-20(19)30-22-23(28)25(24(22)12-11-21(27)31-24)17-6-8-18(9-7-17)29-16(4)26/h6-9,11-12,14-15,19-20,22H,5,10,13H2,1-4H3/t15-,19+,20-,22+,24-/m1/s1
InChIKeyPANKUTCORRFPGE-YSTMTZMASA-N
MW427.50 g/mol
LogP3.61
Rot. Bonds5

About [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate

[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate (PubChem CID 102512904) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate
PubChem CID102512904
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]23C=CC(=O)O3)cc1
InChIInChI=1S/C24H29NO6/c1-14(2)19-10-5-15(3)13-20(19)30-22-23(28)25(24(22)12-11-21(27)31-24)17-6-8-18(9-7-17)29-16(4)26/h6-9,11-12,14-15,19-20,22H,5,10,13H2,1-4H3/t15-,19+,20-,22+,24-/m1/s1
InChIKeyPANKUTCORRFPGE-YSTMTZMASA-N
XLogP3.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-1-(4-methoxyphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxa-1-azaspiro[3.4]oct-7-ene-2,6-dione
CID 102512903
(5R,6S)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxaspiro[4.5]dec-3-ene-2,8-dione
CID 15350695
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
2-hydroxy-2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxyphenyl]acetic acid
CID 166450076
(3R,4R)-3-(2-chlorophenoxy)-1-(4-methoxyphenyl)-5-oxa-1-azaspiro[3.4]oct-7-ene-2,6-dione
CID 101001742
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate?
The IUPAC name of [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate (CID 102512904) is [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate?
The canonical SMILES for [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]23C=CC(=O)O3)cc1.
What is the InChIKey of [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate?
The InChIKey is PANKUTCORRFPGE-YSTMTZMASA-N. The full InChI is InChI=1S/C24H29NO6/c1-14(2)19-10-5-15(3)13-20(19)30-22-23(28)25(24(22)12-11-21(27)31-24)17-6-8-18(9-7-17)29-16(4)26/h6-9,11-12,14-15,19-20,22H,5,10,13H2,1-4H3/t15-,19+,20-,22+,24-/m1/s1.
What are the key properties of [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate?
[4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate has a molecular weight of 427.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2,6-dioxo-5-oxa-1-azaspiro[3.4]oct-7-en-1-yl]phenyl] acetate is sourced from PubChem (CID 102512904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).