methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate

C20H22O7 — CID 132518284

IUPACmethyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate
SMILESCOC(=O)[C@H]1CCc2cc(OC)c(OC)c(OC)c2[C@]12C=CC(=O)C(O)=C2
InChIInChI=1S/C20H22O7/c1-24-15-9-11-5-6-12(19(23)27-4)20(8-7-13(21)14(22)10-20)16(11)18(26-3)17(15)25-2/h7-10,12,22H,5-6H2,1-4H3/t12-,20+/m1/s1
InChIKeyFJWBUSYXYSMRCQ-ODXCJYRJSA-N
MW374.39 g/mol
LogP2.27
Rot. Bonds4

About methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate

methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate (PubChem CID 132518284) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate
PubChem CID132518284
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate
SMILESCOC(=O)[C@H]1CCc2cc(OC)c(OC)c(OC)c2[C@]12C=CC(=O)C(O)=C2
InChIInChI=1S/C20H22O7/c1-24-15-9-11-5-6-12(19(23)27-4)20(8-7-13(21)14(22)10-20)16(11)18(26-3)17(15)25-2/h7-10,12,22H,5-6H2,1-4H3/t12-,20+/m1/s1
InChIKeyFJWBUSYXYSMRCQ-ODXCJYRJSA-N
XLogP2.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate with MolForge

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Related Compounds

N-(3,4,5,14-tetramethoxy-13-oxo-17-oxatetracyclo[12.2.1.01,11.02,7]heptadeca-2,4,6,11,15-pentaen-10-yl)acetamide
CID 541291
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
8,9,10-trimethoxy-2-oxatetracyclo[10.5.0.01,3.06,11]heptadeca-6,8,10,16-tetraen-12-ol
CID 16723195
methyl (8R)-8-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carboxylate
CID 25131122
(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
CID 122405717
(1R,10S)-14-ethyl-3,4,5-trimethoxy-18-methyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
CID 163015039
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
CID 70694297
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593
methyl (1R)-5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124559713

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate?
The IUPAC name of methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate (CID 132518284) is methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate is COC(=O)[C@H]1CCc2cc(OC)c(OC)c(OC)c2[C@]12C=CC(=O)C(O)=C2.
What is the InChIKey of methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate?
The InChIKey is FJWBUSYXYSMRCQ-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H22O7/c1-24-15-9-11-5-6-12(19(23)27-4)20(8-7-13(21)14(22)10-20)16(11)18(26-3)17(15)25-2/h7-10,12,22H,5-6H2,1-4H3/t12-,20+/m1/s1.
What are the key properties of methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate?
methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-1'-hydroxy-6,7,8-trimethoxy-6'-oxospiro[3,4-dihydro-2H-naphthalene-1,3'-cyclohexa-1,4-diene]-2-carboxylate is sourced from PubChem (CID 132518284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).