(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one

C16H26O5 — CID 89007131

IUPAC(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILESCCC[C@@]1(C)OO[C@]23C[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O1
InChIInChI=1S/C16H26O5/c1-5-8-15(4)19-14-16(21-20-15)9-10(2)6-7-12(16)11(3)13(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,16-/m1/s1
InChIKeyKZZNVSYCOZIJNA-YZRJEHAMSA-N
MW298.38 g/mol
LogP3.18
Rot. Bonds2

About (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one

(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one (PubChem CID 89007131) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one.

Molecular Properties

Compound Name(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one
PubChem CID89007131
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILESCCC[C@@]1(C)OO[C@]23C[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O1
InChIInChI=1S/C16H26O5/c1-5-8-15(4)19-14-16(21-20-15)9-10(2)6-7-12(16)11(3)13(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,16-/m1/s1
InChIKeyKZZNVSYCOZIJNA-YZRJEHAMSA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The IUPAC name of (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one (CID 89007131) is (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one.
What is the SMILES notation for (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The canonical SMILES for (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one is CCC[C@@]1(C)OO[C@]23C[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O1.
What is the InChIKey of (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The InChIKey is KZZNVSYCOZIJNA-YZRJEHAMSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-8-15(4)19-14-16(21-20-15)9-10(2)6-7-12(16)11(3)13(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,16-/m1/s1.
What are the key properties of (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one?
(3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one has a molecular weight of 298.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7R,7aS,10R,11aR)-3,7,10-trimethyl-3-propyl-7,7a,8,9,10,11-hexahydro-4aH-[1,2,4]trioxino[6,5-j]isochromen-6-one is sourced from PubChem (CID 89007131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).