(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate

C19H28O6 — CID 163106541

IUPAC(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC23OC(=O)CC2(CC2(O)OCC3(C)C2C)C1C
InChIInChI=1S/C19H28O6/c1-10(2)15(21)24-13-6-19-16(5)9-23-18(22,12(16)4)8-17(19,11(13)3)7-14(20)25-19/h10-13,22H,6-9H2,1-5H3
InChIKeyXFNNCCSGHVEVIE-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.03
Rot. Bonds2

About (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate

(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate (PubChem CID 163106541) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
PubChem CID163106541
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC23OC(=O)CC2(CC2(O)OCC3(C)C2C)C1C
InChIInChI=1S/C19H28O6/c1-10(2)15(21)24-13-6-19-16(5)9-23-18(22,12(16)4)8-17(19,11(13)3)7-14(20)25-19/h10-13,22H,6-9H2,1-5H3
InChIKeyXFNNCCSGHVEVIE-UHFFFAOYSA-N
XLogP2.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
CID 162951159
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 132587031
(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215
(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
CID 162861618
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
CID 70809815
[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate
CID 163028913

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate?
The IUPAC name of (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate (CID 163106541) is (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate.
What is the SMILES notation for (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate?
The canonical SMILES for (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate is CC(C)C(=O)OC1CC23OC(=O)CC2(CC2(O)OCC3(C)C2C)C1C.
What is the InChIKey of (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate?
The InChIKey is XFNNCCSGHVEVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-10(2)15(21)24-13-6-19-16(5)9-23-18(22,12(16)4)8-17(19,11(13)3)7-14(20)25-19/h10-13,22H,6-9H2,1-5H3.
What are the key properties of (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate?
(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate is sourced from PubChem (CID 163106541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).