12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one

C26H26O5 — CID 139234365

IUPAC12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one
SMILESCOc1cc(C2c3c(ccc4ccccc34)OC3CCCC(=O)C32)cc(OC)c1OC
InChIInChI=1S/C26H26O5/c1-28-21-13-16(14-22(29-2)26(21)30-3)23-24-17-8-5-4-7-15(17)11-12-20(24)31-19-10-6-9-18(27)25(19)23/h4-5,7-8,11-14,19,23,25H,6,9-10H2,1-3H3
InChIKeySBVTUEBRWAEXBG-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.13
Rot. Bonds4

About 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one

12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one (PubChem CID 139234365) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one.

Molecular Properties

Compound Name12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one
PubChem CID139234365
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one
SMILESCOc1cc(C2c3c(ccc4ccccc34)OC3CCCC(=O)C32)cc(OC)c1OC
InChIInChI=1S/C26H26O5/c1-28-21-13-16(14-22(29-2)26(21)30-3)23-24-17-8-5-4-7-15(17)11-12-20(24)31-19-10-6-9-18(27)25(19)23/h4-5,7-8,11-14,19,23,25H,6,9-10H2,1-3H3
InChIKeySBVTUEBRWAEXBG-UHFFFAOYSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one with MolForge

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Related Compounds

(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol
CID 59656246
(2S,9S)-10-oxatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),12,14,16,18-pentaene
CID 11482165
(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one
CID 101149284
12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
CID 91962315
(2S,4R)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-benzo[h]chromen-4-ol
CID 10384269
[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
CID 71541614
(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 673087
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 123578924
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
6-methoxychrysene
CID 12935769
1-(2-methoxynaphthalen-1-yl)-3,4,4a,5-tetrahydro-1H-naphthalen-2-one
CID 168865440

Frequently Asked Questions

What is the IUPAC name of 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one?
The IUPAC name of 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one (CID 139234365) is 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one.
What is the SMILES notation for 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one?
The canonical SMILES for 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one is COc1cc(C2c3c(ccc4ccccc34)OC3CCCC(=O)C32)cc(OC)c1OC.
What is the InChIKey of 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one?
The InChIKey is SBVTUEBRWAEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-28-21-13-16(14-22(29-2)26(21)30-3)23-24-17-8-5-4-7-15(17)11-12-20(24)31-19-10-6-9-18(27)25(19)23/h4-5,7-8,11-14,19,23,25H,6,9-10H2,1-3H3.
What are the key properties of 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one?
12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one has a molecular weight of 418.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4,5-trimethoxyphenyl)-7a,8,9,10,11a,12-hexahydrobenzo[a]xanthen-11-one is sourced from PubChem (CID 139234365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).