[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate

C27H30O9 — CID 59057735

IUPAC[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate
SMILESCc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C)[C@@H](OC=O)[C@H](OC=O)[C@H]4OC=O)C=CC4[C@H](CCC[C@@]341)C2
InChIInChI=1S/C27H30O9/c1-14-5-6-17-10-16-4-3-9-27-18(16)7-8-19(25(27)36-21(14)20(17)27)35-26-24(33-13-30)23(32-12-29)22(31-11-28)15(2)34-26/h5-8,11-13,15-16,18-19,22-26H,3-4,9-10H2,1-2H3/t15-,16-,18?,19+,22-,23+,24-,25+,26+,27+/m1/s1
InChIKeyISHHFLANQSTFJF-QACVTURCSA-N
MW498.53 g/mol
LogP2.29
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate

[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate (PubChem CID 59057735) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate
PubChem CID59057735
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate
SMILESCc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C)[C@@H](OC=O)[C@H](OC=O)[C@H]4OC=O)C=CC4[C@H](CCC[C@@]341)C2
InChIInChI=1S/C27H30O9/c1-14-5-6-17-10-16-4-3-9-27-18(16)7-8-19(25(27)36-21(14)20(17)27)35-26-24(33-13-30)23(32-12-29)22(31-11-28)15(2)34-26/h5-8,11-13,15-16,18-19,22-26H,3-4,9-10H2,1-2H3/t15-,16-,18?,19+,22-,23+,24-,25+,26+,27+/m1/s1
InChIKeyISHHFLANQSTFJF-QACVTURCSA-N
XLogP2.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene
CID 91575394
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(18F)fluoro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46852830
(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(2S,3S,4S,5R)-6-[[(4R,4aR,7S,7aR,12bS)-9-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22872024
(1R,5S,13R,14S,17R)-10,14-dimethoxy-3-methyl-12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
CID 11905166
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101338271
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134926681
(2S,3S,4S,5R)-6-[[(4R,4aR,7S,7aR,12bS)-9-ethoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169444874
9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
CID 91206875
4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate
CID 46235828
(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
CID 154963064
[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
CID 130178188

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate (CID 59057735) is [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate is Cc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C)[C@@H](OC=O)[C@H](OC=O)[C@H]4OC=O)C=CC4[C@H](CCC[C@@]341)C2.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate?
The InChIKey is ISHHFLANQSTFJF-QACVTURCSA-N. The full InChI is InChI=1S/C27H30O9/c1-14-5-6-17-10-16-4-3-9-27-18(16)7-8-19(25(27)36-21(14)20(17)27)35-26-24(33-13-30)23(32-12-29)22(31-11-28)15(2)34-26/h5-8,11-13,15-16,18-19,22-26H,3-4,9-10H2,1-2H3/t15-,16-,18?,19+,22-,23+,24-,25+,26+,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate?
[(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate has a molecular weight of 498.53 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diformyloxy-2-methyl-6-[[(1S,5R,13R,14S)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl]oxy]oxan-3-yl] formate is sourced from PubChem (CID 59057735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).