(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate

C22H32O7 — CID 74393134

IUPAC(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
SMILESC=C1C(=O)OC2(C)CCC1CC(O)C1(C)CCC(OC(C)=O)C(C)(CCC2=O)O1
InChIInChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3
InChIKeyJSILRCIAUYHSMM-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.63
Rot. Bonds1

About (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate

(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate (PubChem CID 74393134) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
PubChem CID74393134
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
SMILESC=C1C(=O)OC2(C)CCC1CC(O)C1(C)CCC(OC(C)=O)C(C)(CCC2=O)O1
InChIInChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3
InChIKeyJSILRCIAUYHSMM-UHFFFAOYSA-N
XLogP2.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
CID 162914436
[(1R,3S,5S,7Z,9R,12R,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
CID 162933620
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666
(1S,3R,4E,7Z,11R,12S)-3,11-dihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-14-one
CID 162951963
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
CID 162994887
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
2-[(1R,2R,4R,7R,8S,12R)-8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl]prop-2-enoic acid
CID 162944738
2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
CID 74376547

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate?
The IUPAC name of (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate (CID 74393134) is (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate.
What is the SMILES notation for (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate?
The canonical SMILES for (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate is C=C1C(=O)OC2(C)CCC1CC(O)C1(C)CCC(OC(C)=O)C(C)(CCC2=O)O1.
What is the InChIKey of (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate?
The InChIKey is JSILRCIAUYHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3.
What are the key properties of (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate?
(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate has a molecular weight of 408.49 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate is sourced from PubChem (CID 74393134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).