benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate

C26H31NO8 — CID 22861306

IUPACbenzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1ccc(NC(=O)OCc3ccccc3)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H31NO8/c1-25(2)32-20-19(31-23-22(21(20)33-25)34-26(3,4)35-23)15-29-18-12-10-17(11-13-18)27-24(28)30-14-16-8-6-5-7-9-16/h5-13,19-23H,14-15H2,1-4H3,(H,27,28)/t19-,20+,21+,22-,23-/m1/s1
InChIKeyNFEVFPCYMFLOOT-BMXMUORJSA-N
MW485.53 g/mol
LogP4.21
Rot. Bonds6

About benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate

benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate (PubChem CID 22861306) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
PubChem CID22861306
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Namebenzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1ccc(NC(=O)OCc3ccccc3)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H31NO8/c1-25(2)32-20-19(31-23-22(21(20)33-25)34-26(3,4)35-23)15-29-18-12-10-17(11-13-18)27-24(28)30-14-16-8-6-5-7-9-16/h5-13,19-23H,14-15H2,1-4H3,(H,27,28)/t19-,20+,21+,22-,23-/m1/s1
InChIKeyNFEVFPCYMFLOOT-BMXMUORJSA-N
XLogP4.21
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate (CID 22861306) is benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1ccc(NC(=O)OCc3ccccc3)cc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate?
The InChIKey is NFEVFPCYMFLOOT-BMXMUORJSA-N. The full InChI is InChI=1S/C26H31NO8/c1-25(2)32-20-19(31-23-22(21(20)33-25)34-26(3,4)35-23)15-29-18-12-10-17(11-13-18)27-24(28)30-14-16-8-6-5-7-9-16/h5-13,19-23H,14-15H2,1-4H3,(H,27,28)/t19-,20+,21+,22-,23-/m1/s1.
What are the key properties of benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate?
benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate has a molecular weight of 485.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate is sourced from PubChem (CID 22861306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).