benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate

C33H45NO7 — CID 135078928

IUPACbenzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
SMILESCOC1([C@@H](C)C[C@@H](C)CNC(=O)OCc2ccccc2)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1
InChIInChI=1S/C33H45NO7/c1-23-16-28-30-29(40-32(17-23,39-28)22-37-20-26-11-7-5-8-12-26)18-33(36-4,41-30)25(3)15-24(2)19-34-31(35)38-21-27-13-9-6-10-14-27/h5-14,23-25,28-30H,15-22H2,1-4H3,(H,34,35)/t23-,24+,25-,28+,29+,30+,32-,33?/m0/s1
InChIKeyKKVDQKVXQNYVMX-GXYASJTASA-N
MW567.72 g/mol
LogP5.83
Rot. Bonds12

About benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate

benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate (PubChem CID 135078928) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
PubChem CID135078928
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Namebenzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
SMILESCOC1([C@@H](C)C[C@@H](C)CNC(=O)OCc2ccccc2)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1
InChIInChI=1S/C33H45NO7/c1-23-16-28-30-29(40-32(17-23,39-28)22-37-20-26-11-7-5-8-12-26)18-33(36-4,41-30)25(3)15-24(2)19-34-31(35)38-21-27-13-9-6-10-14-27/h5-14,23-25,28-30H,15-22H2,1-4H3,(H,34,35)/t23-,24+,25-,28+,29+,30+,32-,33?/m0/s1
InChIKeyKKVDQKVXQNYVMX-GXYASJTASA-N
XLogP5.83
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
CID 69350385
N-[5-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide
CID 44212712
benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135053964
(1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]
CID 135054613
benzyl (1R,2R,3'S,4R,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135055905
tert-butyl N-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
CID 164667495
tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate
CID 11188551
CID 18659547
CID 18659547
benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate
CID 58380830
benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 58966165
ethyl N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamate
CID 66649488
benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
CID 67938789

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The IUPAC name of benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate (CID 135078928) is benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The canonical SMILES for benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate is COC1([C@@H](C)C[C@@H](C)CNC(=O)OCc2ccccc2)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1.
What is the InChIKey of benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The InChIKey is KKVDQKVXQNYVMX-GXYASJTASA-N. The full InChI is InChI=1S/C33H45NO7/c1-23-16-28-30-29(40-32(17-23,39-28)22-37-20-26-11-7-5-8-12-26)18-33(36-4,41-30)25(3)15-24(2)19-34-31(35)38-21-27-13-9-6-10-14-27/h5-14,23-25,28-30H,15-22H2,1-4H3,(H,34,35)/t23-,24+,25-,28+,29+,30+,32-,33?/m0/s1.
What are the key properties of benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate has a molecular weight of 567.72 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate is sourced from PubChem (CID 135078928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).