[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate

C19H23NO6 — CID 172676878

IUPAC[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@H](C/C(C)=C/[C@@H](OC(=O)NCCC)[C@H]12)OC3=O
InChIInChI=1S/C19H23NO6/c1-4-5-20-19(23)26-14-7-10(2)6-13-8-12(18(22)24-13)9-15-16(14)11(3)17(21)25-15/h7-8,13-16H,3-6,9H2,1-2H3,(H,20,23)/b10-7+/t13-,14+,15-,16-/m0/s1
InChIKeyHDMARTJIELVTHW-NALSWHRVSA-N
MW361.39 g/mol
LogP2.18
Rot. Bonds3

About [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate

[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate (PubChem CID 172676878) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate.

Molecular Properties

Compound Name[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
PubChem CID172676878
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@H](C/C(C)=C/[C@@H](OC(=O)NCCC)[C@H]12)OC3=O
InChIInChI=1S/C19H23NO6/c1-4-5-20-19(23)26-14-7-10(2)6-13-8-12(18(22)24-13)9-15-16(14)11(3)17(21)25-15/h7-8,13-16H,3-6,9H2,1-2H3,(H,20,23)/b10-7+/t13-,14+,15-,16-/m0/s1
InChIKeyHDMARTJIELVTHW-NALSWHRVSA-N
XLogP2.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate?
The IUPAC name of [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate (CID 172676878) is [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate.
What is the SMILES notation for [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate?
The canonical SMILES for [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate is C=C1C(=O)O[C@H]2CC3=C[C@H](C/C(C)=C/[C@@H](OC(=O)NCCC)[C@H]12)OC3=O.
What is the InChIKey of [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate?
The InChIKey is HDMARTJIELVTHW-NALSWHRVSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-5-20-19(23)26-14-7-10(2)6-13-8-12(18(22)24-13)9-15-16(14)11(3)17(21)25-15/h7-8,13-16H,3-6,9H2,1-2H3,(H,20,23)/b10-7+/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate?
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate has a molecular weight of 361.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate is sourced from PubChem (CID 172676878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).