10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

C30H29ClO8 — CID 163112488

IUPAC10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
SMILESCOc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)C2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)C2C3)c(OC)c1
InChIInChI=1S/C30H29ClO8/c1-13-7-15(37-4)10-20(38-5)23(13)16-11-21(39-6)26(31)17-12-22-29(2,3)18-8-14(32)9-19(33)25(18)28(35)30(22,36)27(34)24(16)17/h7-11,22,32-33,36H,12H2,1-6H3
InChIKeyPYYNLZYNJIYAOW-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.01
Rot. Bonds4

About 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione (PubChem CID 163112488) has the molecular formula C30H29ClO8 and a molecular weight of 553.01 g/mol. Its IUPAC name is 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione.

Molecular Properties

Compound Name10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
PubChem CID163112488
Molecular FormulaC30H29ClO8
Molecular Weight553.01 g/mol
Exact Mass552.16
IUPAC Name10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
SMILESCOc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)C2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)C2C3)c(OC)c1
InChIInChI=1S/C30H29ClO8/c1-13-7-15(37-4)10-20(38-5)23(13)16-11-21(39-6)26(31)17-12-22-29(2,3)18-8-14(32)9-19(33)25(18)28(35)30(22,36)27(34)24(16)17/h7-11,22,32-33,36H,12H2,1-6H3
InChIKeyPYYNLZYNJIYAOW-UHFFFAOYSA-N
XLogP5.01
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
CID 146684582
3-(3,4-dimethoxyphenyl)-8-hydroxy-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 19752647
1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
CID 154709360
3-(3,5-dimethoxyphenyl)-6,8-dimethoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 19388236
9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 163114566
(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
CID 100927739
2-chloro-5-methoxy-3-methylphenol
CID 144544904
7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 163145670
2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol
CID 136758978
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 164613343
4-chloro-5-methoxybenzene-1,3-diol
CID 130033872

Frequently Asked Questions

What is the IUPAC name of 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The IUPAC name of 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione (CID 163112488) is 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione.
What is the SMILES notation for 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The canonical SMILES for 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione is COc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)C2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)C2C3)c(OC)c1.
What is the InChIKey of 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The InChIKey is PYYNLZYNJIYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClO8/c1-13-7-15(37-4)10-20(38-5)23(13)16-11-21(39-6)26(31)17-12-22-29(2,3)18-8-14(32)9-19(33)25(18)28(35)30(22,36)27(34)24(16)17/h7-11,22,32-33,36H,12H2,1-6H3.
What are the key properties of 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione has a molecular weight of 553.01 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione is sourced from PubChem (CID 163112488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).