(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one

C16H25IO3 — CID 71580671

IUPAC(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
SMILESCC1(C)[C@@H](I)CC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21
InChIInChI=1S/C16H25IO3/c1-14(2)10-5-8-16(4)11(9-19-13(18)20-16)15(10,3)7-6-12(14)17/h10-12H,5-9H2,1-4H3/t10-,11-,12-,15-,16+/m0/s1
InChIKeyVNMPFVFNSLCGTC-PVIIJVKYSA-N
MW392.28 g/mol
LogP4.57
Rot. Bonds

About (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one

(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one (PubChem CID 71580671) has the molecular formula C16H25IO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one.

Molecular Properties

Compound Name(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
PubChem CID71580671
Molecular FormulaC16H25IO3
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
SMILESCC1(C)[C@@H](I)CC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21
InChIInChI=1S/C16H25IO3/c1-14(2)10-5-8-16(4)11(9-19-13(18)20-16)15(10,3)7-6-12(14)17/h10-12H,5-9H2,1-4H3/t10-,11-,12-,15-,16+/m0/s1
InChIKeyVNMPFVFNSLCGTC-PVIIJVKYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The IUPAC name of (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one (CID 71580671) is (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one.
What is the SMILES notation for (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The canonical SMILES for (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one is CC1(C)[C@@H](I)CC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21.
What is the InChIKey of (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The InChIKey is VNMPFVFNSLCGTC-PVIIJVKYSA-N. The full InChI is InChI=1S/C16H25IO3/c1-14(2)10-5-8-16(4)11(9-19-13(18)20-16)15(10,3)7-6-12(14)17/h10-12H,5-9H2,1-4H3/t10-,11-,12-,15-,16+/m0/s1.
What are the key properties of (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
(4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one has a molecular weight of 392.28 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8S,10aS,10bR)-8-iodo-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one is sourced from PubChem (CID 71580671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).