(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one

C16H26O4 — CID 134866016

IUPAC(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one
SMILESC[C@@H]1CC(=O)[C@]23COC(C)(C)O[C@@H]2CC(C)(C)OC3C1
InChIInChI=1S/C16H26O4/c1-10-6-11(17)16-9-18-15(4,5)20-13(16)8-14(2,3)19-12(16)7-10/h10,12-13H,6-9H2,1-5H3/t10-,12?,13-,16+/m1/s1
InChIKeyWMPVERHXVSUVEN-MPLZVYLWSA-N
MW282.38 g/mol
LogP2.69
Rot. Bonds

About (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one

(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one (PubChem CID 134866016) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one.

Molecular Properties

Compound Name(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one
PubChem CID134866016
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one
SMILESC[C@@H]1CC(=O)[C@]23COC(C)(C)O[C@@H]2CC(C)(C)OC3C1
InChIInChI=1S/C16H26O4/c1-10-6-11(17)16-9-18-15(4,5)20-13(16)8-14(2,3)19-12(16)7-10/h10,12-13H,6-9H2,1-5H3/t10-,12?,13-,16+/m1/s1
InChIKeyWMPVERHXVSUVEN-MPLZVYLWSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one?
The IUPAC name of (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one (CID 134866016) is (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one.
What is the SMILES notation for (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one?
The canonical SMILES for (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one is C[C@@H]1CC(=O)[C@]23COC(C)(C)O[C@@H]2CC(C)(C)OC3C1.
What is the InChIKey of (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one?
The InChIKey is WMPVERHXVSUVEN-MPLZVYLWSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-6-11(17)16-9-18-15(4,5)20-13(16)8-14(2,3)19-12(16)7-10/h10,12-13H,6-9H2,1-5H3/t10-,12?,13-,16+/m1/s1.
What are the key properties of (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one?
(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one has a molecular weight of 282.38 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one is sourced from PubChem (CID 134866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).