(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one

C19H30O6 — CID 139583416

IUPAC(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@]12C(=O)OC(C)(O)[C@@H]2O
InChIInChI=1S/C19H30O6/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15(21)19(13)16(22)18(4,24)25-17(19)23/h6-9,11-16,20-22,24H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18?,19-/m1/s1
InChIKeyYREGLMQCOGERBX-PNBHOSHPSA-N
MW354.44 g/mol
LogP1.14
Rot. Bonds5

About (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one

(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one (PubChem CID 139583416) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID139583416
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@]12C(=O)OC(C)(O)[C@@H]2O
InChIInChI=1S/C19H30O6/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15(21)19(13)16(22)18(4,24)25-17(19)23/h6-9,11-16,20-22,24H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18?,19-/m1/s1
InChIKeyYREGLMQCOGERBX-PNBHOSHPSA-N
XLogP1.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The IUPAC name of (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one (CID 139583416) is (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one is CC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@]12C(=O)OC(C)(O)[C@@H]2O.
What is the InChIKey of (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The InChIKey is YREGLMQCOGERBX-PNBHOSHPSA-N. The full InChI is InChI=1S/C19H30O6/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15(21)19(13)16(22)18(4,24)25-17(19)23/h6-9,11-16,20-22,24H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16+,18?,19-/m1/s1.
What are the key properties of (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
(4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one has a molecular weight of 354.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 139583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).