(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane

C14H24O3 — CID 59483242

IUPAC(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
SMILES[3H]O[C@H]1[C@H]2C(=C(C)C)C(C)(C)[C@]1(COC)O[C@H]2C
InChIInChI=1S/C14H24O3/c1-8(2)11-10-9(3)17-14(7-16-6,12(10)15)13(11,4)5/h9-10,12,15H,7H2,1-6H3/t9-,10+,12-,14+/m0/s1/i15T
InChIKeyZBGZFTVMTHTZLD-BLGFCVIRSA-N
MW242.35 g/mol
LogP2.14
Rot. Bonds3

About (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane

(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane (PubChem CID 59483242) has the molecular formula C14H24O3 and a molecular weight of 242.35 g/mol. Its IUPAC name is (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
PubChem CID59483242
Molecular FormulaC14H24O3
Molecular Weight242.35 g/mol
Exact Mass242.18
IUPAC Name(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
SMILES[3H]O[C@H]1[C@H]2C(=C(C)C)C(C)(C)[C@]1(COC)O[C@H]2C
InChIInChI=1S/C14H24O3/c1-8(2)11-10-9(3)17-14(7-16-6,12(10)15)13(11,4)5/h9-10,12,15H,7H2,1-6H3/t9-,10+,12-,14+/m0/s1/i15T
InChIKeyZBGZFTVMTHTZLD-BLGFCVIRSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane (CID 59483242) is (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane is [3H]O[C@H]1[C@H]2C(=C(C)C)C(C)(C)[C@]1(COC)O[C@H]2C.
What is the InChIKey of (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The InChIKey is ZBGZFTVMTHTZLD-BLGFCVIRSA-N. The full InChI is InChI=1S/C14H24O3/c1-8(2)11-10-9(3)17-14(7-16-6,12(10)15)13(11,4)5/h9-10,12,15H,7H2,1-6H3/t9-,10+,12-,14+/m0/s1/i15T.
What are the key properties of (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
(1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane has a molecular weight of 242.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-1-(methoxymethyl)-3,6,6-trimethyl-5-propan-2-ylidene-7-tritiooxy-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59483242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).