3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate

C24H27NO8 — CID 91065137

IUPAC3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
SMILESCNC(=O)OCC#Cc1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H27NO8/c1-14-9-11-20(28)22(29)19(27)8-4-7-17-16(6-5-13-32-24(31)25-3)10-12-18(26)21(17)23(30)33-15(14)2/h10,12,14-15,26H,4,7-9,11,13H2,1-3H3,(H,25,31)/t14-,15+/m1/s1
InChIKeyKHRCPJKDMWXMBW-CABCVRRESA-N
MW457.48 g/mol
LogP2.10
Rot. Bonds1

About 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate

3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate (PubChem CID 91065137) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate.

Molecular Properties

Compound Name3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
PubChem CID91065137
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
SMILESCNC(=O)OCC#Cc1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H27NO8/c1-14-9-11-20(28)22(29)19(27)8-4-7-17-16(6-5-13-32-24(31)25-3)10-12-18(26)21(17)23(30)33-15(14)2/h10,12,14-15,26H,4,7-9,11,13H2,1-3H3,(H,25,31)/t14-,15+/m1/s1
InChIKeyKHRCPJKDMWXMBW-CABCVRRESA-N
XLogP2.10
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
CID 91301900
(4S,5R)-18-hydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91006230
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608
(4S,5R)-15-bromo-18-hydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90763490
(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
CID 91564569
(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91032267
(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90967331
methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
CID 139585207
4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate
CID 90778201
8-hydroxy-4,5-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 121000728
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate?
The IUPAC name of 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate (CID 91065137) is 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate.
What is the SMILES notation for 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate?
The canonical SMILES for 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate is CNC(=O)OCC#Cc1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate?
The InChIKey is KHRCPJKDMWXMBW-CABCVRRESA-N. The full InChI is InChI=1S/C24H27NO8/c1-14-9-11-20(28)22(29)19(27)8-4-7-17-16(6-5-13-32-24(31)25-3)10-12-18(26)21(17)23(30)33-15(14)2/h10,12,14-15,26H,4,7-9,11,13H2,1-3H3,(H,25,31)/t14-,15+/m1/s1.
What are the key properties of 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate?
3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate has a molecular weight of 457.48 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate is sourced from PubChem (CID 91065137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).