(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one

C27H26O10 — CID 71524029

IUPAC(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O
InChIInChI=1S/C27H26O10/c1-32-15-10-16(29)23-21(11-15)37-27(25(31)24(23)30)14-5-7-18-20(9-14)36-26(22(12-28)35-18)13-4-6-17(33-2)19(8-13)34-3/h4-11,22,25-29,31H,12H2,1-3H3/t22-,25-,26-,27+/m0/s1
InChIKeyNOBKQUIUBJCGKJ-DQTXXJETSA-N
MW510.50 g/mol
LogP2.97
Rot. Bonds6

About (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one

(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 71524029) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID71524029
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O
InChIInChI=1S/C27H26O10/c1-32-15-10-16(29)23-21(11-15)37-27(25(31)24(23)30)14-5-7-18-20(9-14)36-26(22(12-28)35-18)13-4-6-17(33-2)19(8-13)34-3/h4-11,22,25-29,31H,12H2,1-3H3/t22-,25-,26-,27+/m0/s1
InChIKeyNOBKQUIUBJCGKJ-DQTXXJETSA-N
XLogP2.97
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (CID 71524029) is (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O.
What is the InChIKey of (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is NOBKQUIUBJCGKJ-DQTXXJETSA-N. The full InChI is InChI=1S/C27H26O10/c1-32-15-10-16(29)23-21(11-15)37-27(25(31)24(23)30)14-5-7-18-20(9-14)36-26(22(12-28)35-18)13-4-6-17(33-2)19(8-13)34-3/h4-11,22,25-29,31H,12H2,1-3H3/t22-,25-,26-,27+/m0/s1.
What are the key properties of (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 510.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71524029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).