(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

C29H18O8 — CID 71608632

IUPAC(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESCc1ccc2occ([C@H]3c4c(c5ccccc5oc4=O)OC(=O)[C@@H]3C(=O)c3ccccc3O)c(=O)c2c1
InChIInChI=1S/C29H18O8/c1-14-10-11-20-17(12-14)25(31)18(13-35-20)22-23(26(32)15-6-2-4-8-19(15)30)28(33)37-27-16-7-3-5-9-21(16)36-29(34)24(22)27/h2-13,22-23,30H,1H3/t22-,23+/m1/s1
InChIKeyAEHIPUGUNNLIBY-PKTZIBPZSA-N
MW494.46 g/mol
LogP4.46
Rot. Bonds3

About (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (PubChem CID 71608632) has the molecular formula C29H18O8 and a molecular weight of 494.46 g/mol. Its IUPAC name is (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
PubChem CID71608632
Molecular FormulaC29H18O8
Molecular Weight494.46 g/mol
Exact Mass494.10
IUPAC Name(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESCc1ccc2occ([C@H]3c4c(c5ccccc5oc4=O)OC(=O)[C@@H]3C(=O)c3ccccc3O)c(=O)c2c1
InChIInChI=1S/C29H18O8/c1-14-10-11-20-17(12-14)25(31)18(13-35-20)22-23(26(32)15-6-2-4-8-19(15)30)28(33)37-27-16-7-3-5-9-21(16)36-29(34)24(22)27/h2-13,22-23,30H,1H3/t22-,23+/m1/s1
InChIKeyAEHIPUGUNNLIBY-PKTZIBPZSA-N
XLogP4.46
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-methylxanthen-9-one;xanthen-9-one
CID 70546954
(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99989931
(4R)-4-(6-methoxy-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99992460
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
CID 54716867
2-hydroxy-3-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-8-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 54680617
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
2-methyl-8-(6-methyl-4-oxochromen-3-yl)-7,8-dihydropyrano[3,2-b]pyran-4,6-dione
CID 135640232
pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate
CID 135026445
3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 155085634
ethyl (2R,3R)-4-oxo-3-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544319
(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
CID 162368720
benzene;3-hydroxychromen-4-one
CID 175480795

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The IUPAC name of (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (CID 71608632) is (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.
What is the SMILES notation for (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The canonical SMILES for (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is Cc1ccc2occ([C@H]3c4c(c5ccccc5oc4=O)OC(=O)[C@@H]3C(=O)c3ccccc3O)c(=O)c2c1.
What is the InChIKey of (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The InChIKey is AEHIPUGUNNLIBY-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H18O8/c1-14-10-11-20-17(12-14)25(31)18(13-35-20)22-23(26(32)15-6-2-4-8-19(15)30)28(33)37-27-16-7-3-5-9-21(16)36-29(34)24(22)27/h2-13,22-23,30H,1H3/t22-,23+/m1/s1.
What are the key properties of (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione has a molecular weight of 494.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is sourced from PubChem (CID 71608632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).