4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one

C22H34O4 — CID 163552626

IUPAC4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
SMILESCC(C)C1=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(O)CC1C
InChIInChI=1S/C22H34O4/c1-12(2)21-14(4)9-19(24)22-17(13(3)5-7-18(21)22)8-6-16-10-15(23)11-20(25)26-16/h5,7,12-17,19,22-24H,6,8-11H2,1-4H3
InChIKeyFKIAXAXUQIEZMK-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.62
Rot. Bonds4

About 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one

4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one (PubChem CID 163552626) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
PubChem CID163552626
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
SMILESCC(C)C1=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(O)CC1C
InChIInChI=1S/C22H34O4/c1-12(2)21-14(4)9-19(24)22-17(13(3)5-7-18(21)22)8-6-16-10-15(23)11-20(25)26-16/h5,7,12-17,19,22-24H,6,8-11H2,1-4H3
InChIKeyFKIAXAXUQIEZMK-UHFFFAOYSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 154513908
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
CID 118718668
(2S)-4-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
CID 67235036
[(1R,3R,7R,8R,8aS)-3-hydroxy-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 133126810
[(1S,3R,7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 171114659
[(1R,3S,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59639259
[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate
CID 59350611
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-4,4-dihydroxy-2-methylbutanoate
CID 122589605
zinc [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 56966303
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;hydrobromide
CID 75202806
[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 14780832
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid
CID 58821111

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The IUPAC name of 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one (CID 163552626) is 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one is CC(C)C1=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(O)CC1C.
What is the InChIKey of 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The InChIKey is FKIAXAXUQIEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-12(2)21-14(4)9-19(24)22-17(13(3)5-7-18(21)22)8-6-16-10-15(23)11-20(25)26-16/h5,7,12-17,19,22-24H,6,8-11H2,1-4H3.
What are the key properties of 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one has a molecular weight of 362.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one is sourced from PubChem (CID 163552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).