[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate

C19H26O6 — CID 149139724

IUPAC[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C=C(C)[C@@](O)(/C=C\CC)OCC(OC(=O)C(C)C)C12
InChIInChI=1S/C19H26O6/c1-6-7-8-19(22)12(4)9-14-16(13(5)18(21)24-14)15(10-23-19)25-17(20)11(2)3/h7-9,11,14-16,22H,5-6,10H2,1-4H3/b8-7-,12-9?/t14-,15?,16?,19+/m0/s1
InChIKeyRHMYATNABGWLMA-WUXZQDKMSA-N
MW350.41 g/mol
LogP2.28
Rot. Bonds4

About [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate

[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate (PubChem CID 149139724) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate
PubChem CID149139724
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C=C(C)[C@@](O)(/C=C\CC)OCC(OC(=O)C(C)C)C12
InChIInChI=1S/C19H26O6/c1-6-7-8-19(22)12(4)9-14-16(13(5)18(21)24-14)15(10-23-19)25-17(20)11(2)3/h7-9,11,14-16,22H,5-6,10H2,1-4H3/b8-7-,12-9?/t14-,15?,16?,19+/m0/s1
InChIKeyRHMYATNABGWLMA-WUXZQDKMSA-N
XLogP2.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1R,2Z,4S,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 89163803
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylpropanoate
CID 11371399
[(3aR,4S,6R,7Z,10E,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162938299
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
CID 44566960
[(6Z,10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5359051
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(3aR,4R,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 14845409

Frequently Asked Questions

What is the IUPAC name of [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate?
The IUPAC name of [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate (CID 149139724) is [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate?
The canonical SMILES for [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@H]2C=C(C)[C@@](O)(/C=C\CC)OCC(OC(=O)C(C)C)C12.
What is the InChIKey of [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate?
The InChIKey is RHMYATNABGWLMA-WUXZQDKMSA-N. The full InChI is InChI=1S/C19H26O6/c1-6-7-8-19(22)12(4)9-14-16(13(5)18(21)24-14)15(10-23-19)25-17(20)11(2)3/h7-9,11,14-16,22H,5-6,10H2,1-4H3/b8-7-,12-9?/t14-,15?,16?,19+/m0/s1.
What are the key properties of [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate?
[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 149139724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).