(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione

C18H24O7 — CID 134943612

IUPAC(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione
SMILESC[C@H]1CCC[C@H]2OC(C)(C)O[C@]23C(=O)CC[C@@H]2OC(=O)[C@H](C(=O)O1)[C@@H]23
InChIInChI=1S/C18H24O7/c1-9-5-4-6-12-18(25-17(2,3)24-12)11(19)8-7-10-14(18)13(15(20)22-9)16(21)23-10/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,18+/m0/s1
InChIKeyPBYVJISQFJQTNL-YLJKGRNTSA-N
MW352.38 g/mol
LogP1.51
Rot. Bonds

About (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione

(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione (PubChem CID 134943612) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione.

Molecular Properties

Compound Name(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione
PubChem CID134943612
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione
SMILESC[C@H]1CCC[C@H]2OC(C)(C)O[C@]23C(=O)CC[C@@H]2OC(=O)[C@H](C(=O)O1)[C@@H]23
InChIInChI=1S/C18H24O7/c1-9-5-4-6-12-18(25-17(2,3)24-12)11(19)8-7-10-14(18)13(15(20)22-9)16(21)23-10/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,18+/m0/s1
InChIKeyPBYVJISQFJQTNL-YLJKGRNTSA-N
XLogP1.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione with MolForge

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Related Compounds

[(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-2,7,12-trioxo-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecan-13-yl] acetate
CID 73352140
(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione
CID 46919545
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
CID 139188788
(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one
CID 11108410
(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione
CID 11747941
(3R,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067820
ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate
CID 10615015
(1R,3R,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10852749
ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate
CID 10914772
(1S,2S,6S,11S,15S)-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecane-7,9-dione
CID 11034190
ethyl (3aR,4R,6R,7aR)-6-acetyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 13844518

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione?
The IUPAC name of (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione (CID 134943612) is (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione.
What is the SMILES notation for (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione?
The canonical SMILES for (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione is C[C@H]1CCC[C@H]2OC(C)(C)O[C@]23C(=O)CC[C@@H]2OC(=O)[C@H](C(=O)O1)[C@@H]23.
What is the InChIKey of (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione?
The InChIKey is PBYVJISQFJQTNL-YLJKGRNTSA-N. The full InChI is InChI=1S/C18H24O7/c1-9-5-4-6-12-18(25-17(2,3)24-12)11(19)8-7-10-14(18)13(15(20)22-9)16(21)23-10/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,18+/m0/s1.
What are the key properties of (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione?
(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione has a molecular weight of 352.38 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione is sourced from PubChem (CID 134943612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).