(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one

C15H22O4 — CID 11311639

IUPAC(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@]34CC[C@@](C)(O[C@@H]3C[C@H]12)O4
InChIInChI=1S/C15H22O4/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-15/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,14-,15-/m0/s1
InChIKeyZAKWUHSAJVMDOL-NUYJAYHTSA-N
MW266.34 g/mol
LogP2.26
Rot. Bonds

About (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one

(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one (PubChem CID 11311639) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one.

Molecular Properties

Compound Name(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
PubChem CID11311639
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@]34CC[C@@](C)(O[C@@H]3C[C@H]12)O4
InChIInChI=1S/C15H22O4/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-15/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,14-,15-/m0/s1
InChIKeyZAKWUHSAJVMDOL-NUYJAYHTSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one with MolForge

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Related Compounds

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CID 162923937
(2S,2'R,2''R,3''S,5'S,5''R)-5''-((2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl)-5'-ethyl-2,3''-dimethyldecahydro-[2,2':5',2''-terfuran]-5(2H)-one
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CID 14163852
Dioxaspiro(bicyclo(3.2.1)octane-2,2'-oxolane) derivative 1
CID 44191149
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CID 53360796
(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 11969616
8-Hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 4662975
(3R)-3-[(R)-cyclohexyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 10265804
(3S)-3-[(R)-cyclohexyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 10265805
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CID 10265806
(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11161899
(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one?
The IUPAC name of (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one (CID 11311639) is (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one.
What is the SMILES notation for (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one?
The canonical SMILES for (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one is C[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@]34CC[C@@](C)(O[C@@H]3C[C@H]12)O4.
What is the InChIKey of (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one?
The InChIKey is ZAKWUHSAJVMDOL-NUYJAYHTSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-15/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,14-,15-/m0/s1.
What are the key properties of (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one?
(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one has a molecular weight of 266.34 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one is sourced from PubChem (CID 11311639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).