benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate

C27H28N2O6 — CID 132522399

IUPACbenzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
SMILESCCC(=O)C1=C[C@H]2OC[C@H]1[C@@H](NC(=O)OCc1ccccc1)C[C@@]21C(=O)N(OC)c2ccccc21
InChIInChI=1S/C27H28N2O6/c1-3-23(30)18-13-24-27(20-11-7-8-12-22(20)29(33-2)25(27)31)14-21(19(18)16-34-24)28-26(32)35-15-17-9-5-4-6-10-17/h4-13,19,21,24H,3,14-16H2,1-2H3,(H,28,32)/t19-,21+,24-,27+/m1/s1
InChIKeyZEZYOOZCUDWXKL-XLUUBMHYSA-N
MW476.53 g/mol
LogP3.45
Rot. Bonds6

About benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate

benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate (PubChem CID 132522399) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
PubChem CID132522399
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namebenzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
SMILESCCC(=O)C1=C[C@H]2OC[C@H]1[C@@H](NC(=O)OCc1ccccc1)C[C@@]21C(=O)N(OC)c2ccccc21
InChIInChI=1S/C27H28N2O6/c1-3-23(30)18-13-24-27(20-11-7-8-12-22(20)29(33-2)25(27)31)14-21(19(18)16-34-24)28-26(32)35-15-17-9-5-4-6-10-17/h4-13,19,21,24H,3,14-16H2,1-2H3,(H,28,32)/t19-,21+,24-,27+/m1/s1
InChIKeyZEZYOOZCUDWXKL-XLUUBMHYSA-N
XLogP3.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate with MolForge

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Related Compounds

methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
cis-ethyl (1R,4R)-1,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 57154777
benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
CID 86730957
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate (CID 132522399) is benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate is CCC(=O)C1=C[C@H]2OC[C@H]1[C@@H](NC(=O)OCc1ccccc1)C[C@@]21C(=O)N(OC)c2ccccc21.
What is the InChIKey of benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate?
The InChIKey is ZEZYOOZCUDWXKL-XLUUBMHYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-23(30)18-13-24-27(20-11-7-8-12-22(20)29(33-2)25(27)31)14-21(19(18)16-34-24)28-26(32)35-15-17-9-5-4-6-10-17/h4-13,19,21,24H,3,14-16H2,1-2H3,(H,28,32)/t19-,21+,24-,27+/m1/s1.
What are the key properties of benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate?
benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate has a molecular weight of 476.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate is sourced from PubChem (CID 132522399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).