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

C19H33NO8 — CID 44601724

IUPAC[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
SMILESCC1OC(OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O
InChIInChI=1S/C19H33NO8/c1-11-13(21)10-14(22)17(25-11)24-9-5-8-20-18(23)26-12(2)16-15-6-4-7-19(3,27-15)28-16/h11-17,21-22H,4-10H2,1-3H3,(H,20,23)/t11?,12-,13?,14?,15-,16-,17?,19-/m0/s1
InChIKeyMVPRBTYKRTZUOC-CXERZGIASA-N
MW403.47 g/mol
LogP1.05
Rot. Bonds7

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

[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate (PubChem CID 44601724) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
PubChem CID44601724
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Name[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
SMILESCC1OC(OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O
InChIInChI=1S/C19H33NO8/c1-11-13(21)10-14(22)17(25-11)24-9-5-8-20-18(23)26-12(2)16-15-6-4-7-19(3,27-15)28-16/h11-17,21-22H,4-10H2,1-3H3,(H,20,23)/t11?,12-,13?,14?,15-,16-,17?,19-/m0/s1
InChIKeyMVPRBTYKRTZUOC-CXERZGIASA-N
XLogP1.05
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] 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 [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The IUPAC name of [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate (CID 44601724) is [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate.
What is the SMILES notation for [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The canonical SMILES for [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate is CC1OC(OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)C(O)CC1O.
What is the InChIKey of [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
The InChIKey is MVPRBTYKRTZUOC-CXERZGIASA-N. The full InChI is InChI=1S/C19H33NO8/c1-11-13(21)10-14(22)17(25-11)24-9-5-8-20-18(23)26-12(2)16-15-6-4-7-19(3,27-15)28-16/h11-17,21-22H,4-10H2,1-3H3,(H,20,23)/t11?,12-,13?,14?,15-,16-,17?,19-/m0/s1.
What are the key properties of [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate?
[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate has a molecular weight of 403.47 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate is sourced from PubChem (CID 44601724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).