9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C24H30O4 — CID 1103590

IUPAC9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOC1=CC=C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C24H30O4/c1-23(2)10-16(25)21-18(12-23)28-19-13-24(3,4)11-17(26)22(19)20(21)14-6-8-15(27-5)9-7-14/h6,8,20H,7,9-13H2,1-5H3
InChIKeyMSRXJIQTOGJPIM-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.17
Rot. Bonds2

About 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1103590) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1103590
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOC1=CC=C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C24H30O4/c1-23(2)10-16(25)21-18(12-23)28-19-13-24(3,4)11-17(26)22(19)20(21)14-6-8-15(27-5)9-7-14/h6,8,20H,7,9-13H2,1-5H3
InChIKeyMSRXJIQTOGJPIM-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1103590) is 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is COC1=CC=C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)CC1.
What is the InChIKey of 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is MSRXJIQTOGJPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-23(2)10-16(25)21-18(12-23)28-19-13-24(3,4)11-17(26)22(19)20(21)14-6-8-15(27-5)9-7-14/h6,8,20H,7,9-13H2,1-5H3.
What are the key properties of 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 382.50 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxycyclohexa-1,3-dien-1-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1103590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).