[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate

C24H35NO8 — CID 44601725

IUPAC[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
SMILESCC1OC(OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O
InChIInChI=1S/C24H35NO8/c1-15-17(26)14-18(27)22(30-15)29-13-7-12-25-23(28)31-20(16-8-4-3-5-9-16)21-19-10-6-11-24(2,32-19)33-21/h3-5,8-9,15,17-22,26-27H,6-7,10-14H2,1-2H3,(H,25,28)/t15?,17?,18?,19-,20-,21+,22?,24-/m0/s1
InChIKeyWJZOXYPIQKDZDV-FCFKUJLMSA-N
MW465.54 g/mol
LogP2.40
Rot. Bonds8

About [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate

[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate (PubChem CID 44601725) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate.

Molecular Properties

Compound Name[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
PubChem CID44601725
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
SMILESCC1OC(OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O
InChIInChI=1S/C24H35NO8/c1-15-17(26)14-18(27)22(30-15)29-13-7-12-25-23(28)31-20(16-8-4-3-5-9-16)21-19-10-6-11-24(2,32-19)33-21/h3-5,8-9,15,17-22,26-27H,6-7,10-14H2,1-2H3,(H,25,28)/t15?,17?,18?,19-,20-,21+,22?,24-/m0/s1
InChIKeyWJZOXYPIQKDZDV-FCFKUJLMSA-N
XLogP2.40
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The IUPAC name of [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate (CID 44601725) is [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate.
What is the SMILES notation for [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The canonical SMILES for [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate is CC1OC(OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O.
What is the InChIKey of [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The InChIKey is WJZOXYPIQKDZDV-FCFKUJLMSA-N. The full InChI is InChI=1S/C24H35NO8/c1-15-17(26)14-18(27)22(30-15)29-13-7-12-25-23(28)31-20(16-8-4-3-5-9-16)21-19-10-6-11-24(2,32-19)33-21/h3-5,8-9,15,17-22,26-27H,6-7,10-14H2,1-2H3,(H,25,28)/t15?,17?,18?,19-,20-,21+,22?,24-/m0/s1.
What are the key properties of [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate has a molecular weight of 465.54 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate is sourced from PubChem (CID 44601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).