[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate

C21H30O8 — CID 162887817

IUPAC[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@H](C)CC
InChIInChI=1S/C21H30O8/c1-7-10(2)19(24)29-18-17-14(12(4)20(25)28-17)9-15(22)13(5)21(18,26)16(23)8-11(3)27-6/h10-11,13-14,17-18,26H,4,7-9H2,1-3,5-6H3/t10-,11+,13+,14+,17-,18+,21-/m1/s1
InChIKeyBXKGAYOASXGOFL-JOUYPQPFSA-N
MW410.46 g/mol
LogP1.38
Rot. Bonds7

About [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate

[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate (PubChem CID 162887817) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate
PubChem CID162887817
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@H](C)CC
InChIInChI=1S/C21H30O8/c1-7-10(2)19(24)29-18-17-14(12(4)20(25)28-17)9-15(22)13(5)21(18,26)16(23)8-11(3)27-6/h10-11,13-14,17-18,26H,4,7-9H2,1-3,5-6H3/t10-,11+,13+,14+,17-,18+,21-/m1/s1
InChIKeyBXKGAYOASXGOFL-JOUYPQPFSA-N
XLogP1.38
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate (CID 162887817) is [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@H](C)CC.
What is the InChIKey of [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate?
The InChIKey is BXKGAYOASXGOFL-JOUYPQPFSA-N. The full InChI is InChI=1S/C21H30O8/c1-7-10(2)19(24)29-18-17-14(12(4)20(25)28-17)9-15(22)13(5)21(18,26)16(23)8-11(3)27-6/h10-11,13-14,17-18,26H,4,7-9H2,1-3,5-6H3/t10-,11+,13+,14+,17-,18+,21-/m1/s1.
What are the key properties of [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate?
[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate has a molecular weight of 410.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162887817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).