9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one

C30H32O5 — CID 139922828

IUPAC9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(OCc4ccccc4)ccc32)=C(O)C1
InChIInChI=1S/C30H32O5/c1-29(2)13-21(31)27(22(32)14-29)26-20-11-10-19(34-17-18-8-6-5-7-9-18)12-24(20)35-25-16-30(3,4)15-23(33)28(25)26/h5-12,26,31H,13-17H2,1-4H3
InChIKeyDOQQAVZTJOTVGL-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.59
Rot. Bonds4

About 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one

9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one (PubChem CID 139922828) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
PubChem CID139922828
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(OCc4ccccc4)ccc32)=C(O)C1
InChIInChI=1S/C30H32O5/c1-29(2)13-21(31)27(22(32)14-29)26-20-11-10-19(34-17-18-8-6-5-7-9-18)12-24(20)35-25-16-30(3,4)15-23(33)28(25)26/h5-12,26,31H,13-17H2,1-4H3
InChIKeyDOQQAVZTJOTVGL-UHFFFAOYSA-N
XLogP6.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178
7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 11475091
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
CID 164577008
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
9-(2-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23769917
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261
2-[2-hydroxy-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 100828911
ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3903223
benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005899
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081893
2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6929761

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one (CID 139922828) is 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(OCc4ccccc4)ccc32)=C(O)C1.
What is the InChIKey of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is DOQQAVZTJOTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-29(2)13-21(31)27(22(32)14-29)26-20-11-10-19(34-17-18-8-6-5-7-9-18)12-24(20)35-25-16-30(3,4)15-23(33)28(25)26/h5-12,26,31H,13-17H2,1-4H3.
What are the key properties of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one?
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 472.58 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 139922828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).