[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate

C26H31NO5 — CID 1072894

IUPAC[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H31NO5/c1-25(2)11-17(28)22-19(13-25)32-20-14-26(3,4)12-18(29)23(20)21(22)15-7-9-16(10-8-15)31-24(30)27(5)6/h7-10,21H,11-14H2,1-6H3
InChIKeyRBCPANXRVAUJOK-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.15
Rot. Bonds2

About [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate

[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate (PubChem CID 1072894) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
PubChem CID1072894
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H31NO5/c1-25(2)11-17(28)22-19(13-25)32-20-14-26(3,4)12-18(29)23(20)21(22)15-7-9-16(10-8-15)31-24(30)27(5)6/h7-10,21H,11-14H2,1-6H3
InChIKeyRBCPANXRVAUJOK-UHFFFAOYSA-N
XLogP5.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate (CID 1072894) is [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate?
The InChIKey is RBCPANXRVAUJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-25(2)11-17(28)22-19(13-25)32-20-14-26(3,4)12-18(29)23(20)21(22)15-7-9-16(10-8-15)31-24(30)27(5)6/h7-10,21H,11-14H2,1-6H3.
What are the key properties of [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate?
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate has a molecular weight of 437.54 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 1072894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).