(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one

C16H28O3 — CID 59080629

IUPAC(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one
SMILES[3H]O[C@H]1[C@@H](OC)[C@H](/C(C)=C/CCC(C)C)C(=O)C[C@H]1C
InChIInChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1/i18T
InChIKeyXDGLPBCGFZUMTM-DLKKQUJASA-N
MW270.41 g/mol
LogP2.97
Rot. Bonds6

About (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one

(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one (PubChem CID 59080629) has the molecular formula C16H28O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one
PubChem CID59080629
Molecular FormulaC16H28O3
Molecular Weight270.41 g/mol
Exact Mass270.21
IUPAC Name(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one
SMILES[3H]O[C@H]1[C@@H](OC)[C@H](/C(C)=C/CCC(C)C)C(=O)C[C@H]1C
InChIInChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1/i18T
InChIKeyXDGLPBCGFZUMTM-DLKKQUJASA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one?
The IUPAC name of (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one (CID 59080629) is (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one is [3H]O[C@H]1[C@@H](OC)[C@H](/C(C)=C/CCC(C)C)C(=O)C[C@H]1C.
What is the InChIKey of (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one?
The InChIKey is XDGLPBCGFZUMTM-DLKKQUJASA-N. The full InChI is InChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1/i18T.
What are the key properties of (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one?
(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one has a molecular weight of 270.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one is sourced from PubChem (CID 59080629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).