(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate

C20H26O6 — CID 163009546

IUPAC(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)C(O)C(OC(=O)CC3(C)CO3)C12
InChIInChI=1S/C20H26O6/c1-11-6-5-7-12(2)17(22)18(26-15(21)9-20(4)10-24-20)16-13(3)19(23)25-14(16)8-11/h7-8,14,16-18,22H,3,5-6,9-10H2,1-2,4H3
InChIKeyRFEARFCDESDICQ-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.22
Rot. Bonds3

About (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate

(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate (PubChem CID 163009546) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate.

Molecular Properties

Compound Name(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate
PubChem CID163009546
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)C(O)C(OC(=O)CC3(C)CO3)C12
InChIInChI=1S/C20H26O6/c1-11-6-5-7-12(2)17(22)18(26-15(21)9-20(4)10-24-20)16-13(3)19(23)25-14(16)8-11/h7-8,14,16-18,22H,3,5-6,9-10H2,1-2,4H3
InChIKeyRFEARFCDESDICQ-UHFFFAOYSA-N
XLogP2.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.22
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate with MolForge

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Related Compounds

[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163026555
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163002824
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aS,4S,5R,6Z,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162842897
[(10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5358757
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163027532

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate?
The IUPAC name of (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate (CID 163009546) is (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate.
What is the SMILES notation for (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate?
The canonical SMILES for (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate is C=C1C(=O)OC2C=C(C)CCC=C(C)C(O)C(OC(=O)CC3(C)CO3)C12.
What is the InChIKey of (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate?
The InChIKey is RFEARFCDESDICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-11-6-5-7-12(2)17(22)18(26-15(21)9-20(4)10-24-20)16-13(3)19(23)25-14(16)8-11/h7-8,14,16-18,22H,3,5-6,9-10H2,1-2,4H3.
What are the key properties of (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate?
(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate has a molecular weight of 362.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate is sourced from PubChem (CID 163009546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).