[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate

C30H34O10 — CID 12965309

IUPAC[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C=C[C@H](OC)O[C@H]2CC[C@H]2O[C@H](OC)C=C[C@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H34O10/c1-33-21-9-5-19(6-10-21)29(31)39-25-15-17-27(35-3)37-23(25)13-14-24-26(16-18-28(36-4)38-24)40-30(32)20-7-11-22(34-2)12-8-20/h5-12,15-18,23-28H,13-14H2,1-4H3/t23-,24+,25-,26+,27+,28-
InChIKeyKBIGRYVXWHGTJQ-SMCKKPLMSA-N
MW554.59 g/mol
LogP4.09
Rot. Bonds11

About [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate

[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate (PubChem CID 12965309) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
PubChem CID12965309
Molecular FormulaC30H34O10
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C=C[C@H](OC)O[C@H]2CC[C@H]2O[C@H](OC)C=C[C@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H34O10/c1-33-21-9-5-19(6-10-21)29(31)39-25-15-17-27(35-3)37-23(25)13-14-24-26(16-18-28(36-4)38-24)40-30(32)20-7-11-22(34-2)12-8-20/h5-12,15-18,23-28H,13-14H2,1-4H3/t23-,24+,25-,26+,27+,28-
InChIKeyKBIGRYVXWHGTJQ-SMCKKPLMSA-N
XLogP4.09
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 11834187
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 11131497
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
CID 10882752
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
CID 46188310
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
CID 134522291
2-methoxy-5-(4-methoxyphenyl)-2,5-dihydrofuran
CID 135056905
[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate (CID 12965309) is [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2C=C[C@H](OC)O[C@H]2CC[C@H]2O[C@H](OC)C=C[C@H]2OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The InChIKey is KBIGRYVXWHGTJQ-SMCKKPLMSA-N. The full InChI is InChI=1S/C30H34O10/c1-33-21-9-5-19(6-10-21)29(31)39-25-15-17-27(35-3)37-23(25)13-14-24-26(16-18-28(36-4)38-24)40-30(32)20-7-11-22(34-2)12-8-20/h5-12,15-18,23-28H,13-14H2,1-4H3/t23-,24+,25-,26+,27+,28-.
What are the key properties of [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate has a molecular weight of 554.59 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 12965309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).