1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

C35H44N2O7 — CID 70469630

IUPAC1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCC12CC(C(=O)NC(=O)NC(=O)[C@@]34C[C@H](OCc5ccccc5)[C@@](C)(C3)OC4(C)C)(CC1OCc1ccccc1)C(C)(C)O2
InChIInChI=1S/C35H44N2O7/c1-30(2)34(17-25(32(5,21-34)43-30)41-19-23-13-9-7-10-14-23)27(38)36-29(40)37-28(39)35-18-26(33(6,22-35)44-31(35,3)4)42-20-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H2,36,37,38,39,40)/t25-,26?,32+,33?,34+,35?/m0/s1
InChIKeyZHIZAFYEJZEYHH-PLDHYGTQSA-N
MW604.74 g/mol
LogP5.20
Rot. Bonds8

About 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 70469630) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID70469630
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCC12CC(C(=O)NC(=O)NC(=O)[C@@]34C[C@H](OCc5ccccc5)[C@@](C)(C3)OC4(C)C)(CC1OCc1ccccc1)C(C)(C)O2
InChIInChI=1S/C35H44N2O7/c1-30(2)34(17-25(32(5,21-34)43-30)41-19-23-13-9-7-10-14-23)27(38)36-29(40)37-28(39)35-18-26(33(6,22-35)44-31(35,3)4)42-20-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H2,36,37,38,39,40)/t25-,26?,32+,33?,34+,35?/m0/s1
InChIKeyZHIZAFYEJZEYHH-PLDHYGTQSA-N
XLogP5.20
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide with MolForge

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Related Compounds

ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
CID 70469515
(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70456584
benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 70456066
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
CID 70442331
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
methyl N-[(1S,2S)-1-(aminomethyl)-2-phenylmethoxycyclopropyl]-N-benzylcarbamate
CID 90322630

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide (CID 70469630) is 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide is CC12CC(C(=O)NC(=O)NC(=O)[C@@]34C[C@H](OCc5ccccc5)[C@@](C)(C3)OC4(C)C)(CC1OCc1ccccc1)C(C)(C)O2.
What is the InChIKey of 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is ZHIZAFYEJZEYHH-PLDHYGTQSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-30(2)34(17-25(32(5,21-34)43-30)41-19-23-13-9-7-10-14-23)27(38)36-29(40)37-28(39)35-18-26(33(6,22-35)44-31(35,3)4)42-20-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H2,36,37,38,39,40)/t25-,26?,32+,33?,34+,35?/m0/s1.
What are the key properties of 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 604.74 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 70469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).