(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane

C17H30O3 — CID 59080631

IUPAC(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane
SMILES[3H]O[C@@H]1[C@H](C)C[C@]2(CO2)C(/C(C)=C/CCC(C)C)[C@@H]1OC
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)14-16(19-5)15(18)13(4)9-17(14)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14?,15-,16+,17+/m1/s1/i18T
InChIKeyKJLVTISIDQFTPT-CDTMDSRUSA-N
MW284.43 g/mol
LogP3.17
Rot. Bonds6

About (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane

(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane (PubChem CID 59080631) has the molecular formula C17H30O3 and a molecular weight of 284.43 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane
PubChem CID59080631
Molecular FormulaC17H30O3
Molecular Weight284.43 g/mol
Exact Mass284.23
IUPAC Name(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane
SMILES[3H]O[C@@H]1[C@H](C)C[C@]2(CO2)C(/C(C)=C/CCC(C)C)[C@@H]1OC
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)14-16(19-5)15(18)13(4)9-17(14)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14?,15-,16+,17+/m1/s1/i18T
InChIKeyKJLVTISIDQFTPT-CDTMDSRUSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane (CID 59080631) is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane is [3H]O[C@@H]1[C@H](C)C[C@]2(CO2)C(/C(C)=C/CCC(C)C)[C@@H]1OC.
What is the InChIKey of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane?
The InChIKey is KJLVTISIDQFTPT-CDTMDSRUSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)14-16(19-5)15(18)13(4)9-17(14)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14?,15-,16+,17+/m1/s1/i18T.
What are the key properties of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane?
(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane has a molecular weight of 284.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(E)-6-methylhept-2-en-2-yl]-6-tritiooxy-1-oxaspiro[2.5]octane is sourced from PubChem (CID 59080631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).