(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one

C14H22O4 — CID 102415573

IUPAC(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one
SMILESC[C@@H]1C[C@@]2(C)O[C@@](C)(C1)[C@H]1O[C@]2(C)OC(=O)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-8-6-12(3)10-9(2)11(15)17-14(5,16-10)13(4,7-8)18-12/h8-10H,6-7H2,1-5H3/t8-,9+,10-,12-,13+,14+/m0/s1
InChIKeyVKWTYPKGZHWHNM-KIFSPZJUSA-N
MW254.33 g/mol
LogP2.26
Rot. Bonds

About (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one

(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one (PubChem CID 102415573) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one.

Molecular Properties

Compound Name(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one
PubChem CID102415573
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one
SMILESC[C@@H]1C[C@@]2(C)O[C@@](C)(C1)[C@H]1O[C@]2(C)OC(=O)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-8-6-12(3)10-9(2)11(15)17-14(5,16-10)13(4,7-8)18-12/h8-10H,6-7H2,1-5H3/t8-,9+,10-,12-,13+,14+/m0/s1
InChIKeyVKWTYPKGZHWHNM-KIFSPZJUSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one?
The IUPAC name of (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one (CID 102415573) is (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one.
What is the SMILES notation for (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one?
The canonical SMILES for (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one is C[C@@H]1C[C@@]2(C)O[C@@](C)(C1)[C@H]1O[C@]2(C)OC(=O)[C@@H]1C.
What is the InChIKey of (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one?
The InChIKey is VKWTYPKGZHWHNM-KIFSPZJUSA-N. The full InChI is InChI=1S/C14H22O4/c1-8-6-12(3)10-9(2)11(15)17-14(5,16-10)13(4,7-8)18-12/h8-10H,6-7H2,1-5H3/t8-,9+,10-,12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one?
(1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one has a molecular weight of 254.33 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 (1R,2R,5R,6S,7S,9S)-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one is sourced from PubChem (CID 102415573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).