methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate

C19H22O7 — CID 25145887

IUPACmethyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
SMILESCOCOc1c(C(=O)OC)c2c(c3ccccc13)OC(C)(C)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H22O7/c1-19(2)17(21)14(20)12-13(18(22)24-4)15(25-9-23-3)10-7-5-6-8-11(10)16(12)26-19/h5-8,14,17,20-21H,9H2,1-4H3/t14-,17-/m0/s1
InChIKeyALMNTOXARBXGHO-YOEHRIQHSA-N
MW362.38 g/mol
LogP2.17
Rot. Bonds4

About methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate

methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate (PubChem CID 25145887) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
PubChem CID25145887
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namemethyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
SMILESCOCOc1c(C(=O)OC)c2c(c3ccccc13)OC(C)(C)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H22O7/c1-19(2)17(21)14(20)12-13(18(22)24-4)15(25-9-23-3)10-7-5-6-8-11(10)16(12)26-19/h5-8,14,17,20-21H,9H2,1-4H3/t14-,17-/m0/s1
InChIKeyALMNTOXARBXGHO-YOEHRIQHSA-N
XLogP2.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (11R,15R)-8-hydroxy-13,13,16,16-tetramethyl-12,14,17-trioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 24879942
9,10-bis(methoxymethoxy)anthracene
CID 150706504
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate
CID 14777446
methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 71812452
CID 20579945
CID 20579945
methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 11493406
(3S,4R)-3,4-dihydroxy-7,8-dimethoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 14106217
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
CID 19688728
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
dimethyl picene-13,14-dicarboxylate
CID 101053496

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate (CID 25145887) is methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate is COCOc1c(C(=O)OC)c2c(c3ccccc13)OC(C)(C)[C@@H](O)[C@H]2O.
What is the InChIKey of methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate?
The InChIKey is ALMNTOXARBXGHO-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H22O7/c1-19(2)17(21)14(20)12-13(18(22)24-4)15(25-9-23-3)10-7-5-6-8-11(10)16(12)26-19/h5-8,14,17,20-21H,9H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate?
methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3,4-dihydroxy-6-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 25145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).