(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one

C15H22O3 — CID 162870577

IUPAC(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H]3CC[C@@](C)(O3)[C@H]21
InChIInChI=1S/C15H22O3/c1-8-9-4-6-14(2)10-5-7-15(3,18-10)12(14)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,14+,15-/m1/s1
InChIKeyRNZCIODIVSAJQF-FPOFAZKOSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds

About (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one

(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one (PubChem CID 162870577) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
PubChem CID162870577
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H]3CC[C@@](C)(O3)[C@H]21
InChIInChI=1S/C15H22O3/c1-8-9-4-6-14(2)10-5-7-15(3,18-10)12(14)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,14+,15-/m1/s1
InChIKeyRNZCIODIVSAJQF-FPOFAZKOSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one with MolForge

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Related Compounds

(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
CID 162988796
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
6,6a,9-trihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 163041368
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(1S,2R,5S,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
CID 163064454
(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
CID 821401
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one?
The IUPAC name of (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one (CID 162870577) is (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one.
What is the SMILES notation for (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one?
The canonical SMILES for (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one is C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H]3CC[C@@](C)(O3)[C@H]21.
What is the InChIKey of (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one?
The InChIKey is RNZCIODIVSAJQF-FPOFAZKOSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-9-4-6-14(2)10-5-7-15(3,18-10)12(14)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,14+,15-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one?
(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one has a molecular weight of 250.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one is sourced from PubChem (CID 162870577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).