6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one

C20H32O6 — CID 123363519

IUPAC6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one
SMILESCC1(O)CCC(C(C)(C)OCC2(O)CCC(C(C)(C)O)CC2=O)=CC1=O
InChIInChI=1S/C20H32O6/c1-17(2,23)13-7-9-20(25,16(22)10-13)12-26-18(3,4)14-6-8-19(5,24)15(21)11-14/h11,13,23-25H,6-10,12H2,1-5H3
InChIKeyBPXVSIFTXCDTNH-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.69
Rot. Bonds5

About 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one

6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one (PubChem CID 123363519) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one
PubChem CID123363519
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one
SMILESCC1(O)CCC(C(C)(C)OCC2(O)CCC(C(C)(C)O)CC2=O)=CC1=O
InChIInChI=1S/C20H32O6/c1-17(2,23)13-7-9-20(25,16(22)10-13)12-26-18(3,4)14-6-8-19(5,24)15(21)11-14/h11,13,23-25H,6-10,12H2,1-5H3
InChIKeyBPXVSIFTXCDTNH-UHFFFAOYSA-N
XLogP1.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
(1R,4aR,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 15560415
(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one
CID 11969863
(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
CID 11277186
(4aS,6S,8aS)-4a-hydroxy-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 172677212
6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
CID 14191352
(3S,5S,6S)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 10823738
(3R,5R,6R)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162885101
(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 11424984
3-[(2,2-dimethylcyclohexyl)amino]cyclopent-2-en-1-one
CID 104788621
(4R)-4-(2-hydroxypropan-2-yl)-3-methoxycyclohex-2-en-1-one
CID 46703697

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one (CID 123363519) is 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one is CC1(O)CCC(C(C)(C)OCC2(O)CCC(C(C)(C)O)CC2=O)=CC1=O.
What is the InChIKey of 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one?
The InChIKey is BPXVSIFTXCDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-17(2,23)13-7-9-20(25,16(22)10-13)12-26-18(3,4)14-6-8-19(5,24)15(21)11-14/h11,13,23-25H,6-10,12H2,1-5H3.
What are the key properties of 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one?
6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123363519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).