methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate

C18H26O7 — CID 102053044

IUPACmethyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate
SMILESCOCOCCC[C@]1(C)Oc2cc(C(=O)OC)cc(OC)c2C[C@@H]1O
InChIInChI=1S/C18H26O7/c1-18(6-5-7-24-11-21-2)16(19)10-13-14(22-3)8-12(17(20)23-4)9-15(13)25-18/h8-9,16,19H,5-7,10-11H2,1-4H3/t16-,18-/m0/s1
InChIKeyLOOBVWQBBXWPCY-WMZOPIPTSA-N
MW354.40 g/mol
LogP1.94
Rot. Bonds8

About methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate

methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate (PubChem CID 102053044) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate
PubChem CID102053044
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate
SMILESCOCOCCC[C@]1(C)Oc2cc(C(=O)OC)cc(OC)c2C[C@@H]1O
InChIInChI=1S/C18H26O7/c1-18(6-5-7-24-11-21-2)16(19)10-13-14(22-3)8-12(17(20)23-4)9-15(13)25-18/h8-9,16,19H,5-7,10-11H2,1-4H3/t16-,18-/m0/s1
InChIKeyLOOBVWQBBXWPCY-WMZOPIPTSA-N
XLogP1.94
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate (CID 102053044) is methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate is COCOCCC[C@]1(C)Oc2cc(C(=O)OC)cc(OC)c2C[C@@H]1O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate?
The InChIKey is LOOBVWQBBXWPCY-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H26O7/c1-18(6-5-7-24-11-21-2)16(19)10-13-14(22-3)8-12(17(20)23-4)9-15(13)25-18/h8-9,16,19H,5-7,10-11H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate?
methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate is sourced from PubChem (CID 102053044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).