methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate

C20H22O7 — CID 10499634

IUPACmethyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate
SMILESCOCO[C@@H]1C=C[C@@H]2C(=O)Cc3ccc(OC)c4c3[C@]2(CC(=O)OC)[C@@H]1O4
InChIInChI=1S/C20H22O7/c1-23-10-26-15-7-5-12-13(21)8-11-4-6-14(24-2)18-17(11)20(12,19(15)27-18)9-16(22)25-3/h4-7,12,15,19H,8-10H2,1-3H3/t12-,15-,19-,20-/m1/s1
InChIKeyIBHPRJHKUUGUPG-DDAIWRKXSA-N
MW374.39 g/mol
LogP1.56
Rot. Bonds6

About methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate

methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate (PubChem CID 10499634) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate
PubChem CID10499634
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate
SMILESCOCO[C@@H]1C=C[C@@H]2C(=O)Cc3ccc(OC)c4c3[C@]2(CC(=O)OC)[C@@H]1O4
InChIInChI=1S/C20H22O7/c1-23-10-26-15-7-5-12-13(21)8-11-4-6-14(24-2)18-17(11)20(12,19(15)27-18)9-16(22)25-3/h4-7,12,15,19H,8-10H2,1-3H3/t12-,15-,19-,20-/m1/s1
InChIKeyIBHPRJHKUUGUPG-DDAIWRKXSA-N
XLogP1.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate with MolForge

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Related Compounds

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[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
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5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
CID 20638298
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
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CID 15382175
(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
CID 155083905
methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate
CID 46217920
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
CID 24796496
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
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CID 90160032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate?
The IUPAC name of methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate (CID 10499634) is methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate.
What is the SMILES notation for methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate?
The canonical SMILES for methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate is COCO[C@@H]1C=C[C@@H]2C(=O)Cc3ccc(OC)c4c3[C@]2(CC(=O)OC)[C@@H]1O4.
What is the InChIKey of methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate?
The InChIKey is IBHPRJHKUUGUPG-DDAIWRKXSA-N. The full InChI is InChI=1S/C20H22O7/c1-23-10-26-15-7-5-12-13(21)8-11-4-6-14(24-2)18-17(11)20(12,19(15)27-18)9-16(22)25-3/h4-7,12,15,19H,8-10H2,1-3H3/t12-,15-,19-,20-/m1/s1.
What are the key properties of methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate?
methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate has a molecular weight of 374.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate is sourced from PubChem (CID 10499634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).