(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione

C23H32O5 — CID 11868545

IUPAC(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione
SMILESC[C@@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CCC(=O)[C@@]2(C)[C@H]3C(=O)C[C@H]14
InChIInChI=1S/C23H32O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-12,14,16-17,19H,7-10H2,1-6H3/t11-,12+,14-,16+,17+,19+,22-,23-/m0/s1
InChIKeyUDJCYXRYVPLXHJ-RXBHFKBXSA-N
MW388.50 g/mol
LogP3.33
Rot. Bonds

About (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione

(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione (PubChem CID 11868545) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione.

Molecular Properties

Compound Name(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione
PubChem CID11868545
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione
SMILESC[C@@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CCC(=O)[C@@]2(C)[C@H]3C(=O)C[C@H]14
InChIInChI=1S/C23H32O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-12,14,16-17,19H,7-10H2,1-6H3/t11-,12+,14-,16+,17+,19+,22-,23-/m0/s1
InChIKeyUDJCYXRYVPLXHJ-RXBHFKBXSA-N
XLogP3.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione with MolForge

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Related Compounds

(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
CID 11887181
[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate
CID 134372075
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 98101795
(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one
CID 44631457
(3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407498
(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155737472
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832
(3aR,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 89321241
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione?
The IUPAC name of (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione (CID 11868545) is (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione.
What is the SMILES notation for (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione?
The canonical SMILES for (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione is C[C@@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CCC(=O)[C@@]2(C)[C@H]3C(=O)C[C@H]14.
What is the InChIKey of (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione?
The InChIKey is UDJCYXRYVPLXHJ-RXBHFKBXSA-N. The full InChI is InChI=1S/C23H32O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-12,14,16-17,19H,7-10H2,1-6H3/t11-,12+,14-,16+,17+,19+,22-,23-/m0/s1.
What are the key properties of (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione?
(1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione has a molecular weight of 388.50 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,13R,14R,17R,18S)-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15,19-trione is sourced from PubChem (CID 11868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).