(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

C30H28O9 — CID 138966900

IUPAC(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
SMILESCOc1cc(C(O)[C@H]2c3cc(O)cc(O)c3[C@@H](c3ccc(O)c(OC)c3)[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C30H28O9/c1-38-24-9-14(3-5-21(24)34)26-27(16-7-17(31)11-18(32)8-16)29(20-12-19(33)13-23(36)28(20)26)30(37)15-4-6-22(35)25(10-15)39-2/h3-13,26-27,29-37H,1-2H3/t26-,27-,29-,30?/m0/s1
InChIKeyWYHOIPCIJQFCKG-XMMBWAHJSA-N
MW532.55 g/mol
LogP4.68
Rot. Bonds6

About (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol (PubChem CID 138966900) has the molecular formula C30H28O9 and a molecular weight of 532.55 g/mol. Its IUPAC name is (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol.

Molecular Properties

Compound Name(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
PubChem CID138966900
Molecular FormulaC30H28O9
Molecular Weight532.55 g/mol
Exact Mass532.17
IUPAC Name(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
SMILESCOc1cc(C(O)[C@H]2c3cc(O)cc(O)c3[C@@H](c3ccc(O)c(OC)c3)[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C30H28O9/c1-38-24-9-14(3-5-21(24)34)26-27(16-7-17(31)11-18(32)8-16)29(20-12-19(33)13-23(36)28(20)26)30(37)15-4-6-22(35)25(10-15)39-2/h3-13,26-27,29-37H,1-2H3/t26-,27-,29-,30?/m0/s1
InChIKeyWYHOIPCIJQFCKG-XMMBWAHJSA-N
XLogP4.68
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 54.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
CID 138112352
(1E,2R,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 162918044
(1R,3aS,4R,8bS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol
CID 162985338
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
CID 59502054
(1Z,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol
CID 53377786
(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol
CID 10010330
(2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102354045
(2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101372187
(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
CID 45268130
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The IUPAC name of (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol (CID 138966900) is (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol.
What is the SMILES notation for (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The canonical SMILES for (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol is COc1cc(C(O)[C@H]2c3cc(O)cc(O)c3[C@@H](c3ccc(O)c(OC)c3)[C@@H]2c2cc(O)cc(O)c2)ccc1O.
What is the InChIKey of (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The InChIKey is WYHOIPCIJQFCKG-XMMBWAHJSA-N. The full InChI is InChI=1S/C30H28O9/c1-38-24-9-14(3-5-21(24)34)26-27(16-7-17(31)11-18(32)8-16)29(20-12-19(33)13-23(36)28(20)26)30(37)15-4-6-22(35)25(10-15)39-2/h3-13,26-27,29-37H,1-2H3/t26-,27-,29-,30?/m0/s1.
What are the key properties of (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol has a molecular weight of 532.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol is sourced from PubChem (CID 138966900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).