methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate

C17H20O5 — CID 10494714

IUPACmethyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(OC)c3c2[C@H]2[C@@H]1CC[C@H](O)[C@H]2O3
InChIInChI=1S/C17H20O5/c1-20-12-6-3-8-7-10(17(19)21-2)9-4-5-11(18)15-14(9)13(8)16(12)22-15/h3,6,9-11,14-15,18H,4-5,7H2,1-2H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyRYPXKPQFDMGQRZ-CDYMVBJSSA-N
MW304.34 g/mol
LogP1.66
Rot. Bonds2

About methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate

methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate (PubChem CID 10494714) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
PubChem CID10494714
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(OC)c3c2[C@H]2[C@@H]1CC[C@H](O)[C@H]2O3
InChIInChI=1S/C17H20O5/c1-20-12-6-3-8-7-10(17(19)21-2)9-4-5-11(18)15-14(9)13(8)16(12)22-15/h3,6,9-11,14-15,18H,4-5,7H2,1-2H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyRYPXKPQFDMGQRZ-CDYMVBJSSA-N
XLogP1.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10662273
(1S,2S,6S)-6-[ethyl(methyl)amino]-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 147763261
(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylic acid
CID 10568713
2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone
CID 100993541
ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
CID 142605798
11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-ol
CID 170196060
2-amino-11-methoxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 123198433
ethane;phenyl N-(2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-yl)carbamate
CID 144846181
(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
CID 142605813
(1S,5R,6R)-11-methoxy-N,N-dimethyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-amine
CID 70834615
phenyl N-[(6S)-2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-yl]-N-propylcarbamate
CID 88982953
9-methoxy-17-methyl-7,19-dioxa-17-azapentacyclo[10.5.1.12,5.06,14.08,13]nonadeca-8,10,12-triene
CID 123460247

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate?
The IUPAC name of methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate (CID 10494714) is methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate is COC(=O)[C@H]1Cc2ccc(OC)c3c2[C@H]2[C@@H]1CC[C@H](O)[C@H]2O3.
What is the InChIKey of methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate?
The InChIKey is RYPXKPQFDMGQRZ-CDYMVBJSSA-N. The full InChI is InChI=1S/C17H20O5/c1-20-12-6-3-8-7-10(17(19)21-2)9-4-5-11(18)15-14(9)13(8)16(12)22-15/h3,6,9-11,14-15,18H,4-5,7H2,1-2H3/t9-,10+,11+,14-,15-/m1/s1.
What are the key properties of methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate?
methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate is sourced from PubChem (CID 10494714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).