[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate

C20H26O6 — CID 162983055

IUPAC[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@]12O
InChIInChI=1S/C20H26O6/c1-11(2)9-16(21)26-18-17(22)13(4)8-6-7-12(3)10-15-20(18,24)14(5)19(23)25-15/h8-10,15,17-18,22,24H,5-7H2,1-4H3/b12-10+,13-8+/t15-,17+,18-,20+/m0/s1
InChIKeyFKEMRUDCQBDXII-OIHXVOPMSA-N
MW362.42 g/mol
LogP2.12
Rot. Bonds2

About [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate

[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate (PubChem CID 162983055) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate
PubChem CID162983055
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@]12O
InChIInChI=1S/C20H26O6/c1-11(2)9-16(21)26-18-17(22)13(4)8-6-7-12(3)10-15-20(18,24)14(5)19(23)25-15/h8-10,15,17-18,22,24H,5-7H2,1-4H3/b12-10+,13-8+/t15-,17+,18-,20+/m0/s1
InChIKeyFKEMRUDCQBDXII-OIHXVOPMSA-N
XLogP2.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate (CID 162983055) is [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@]12O.
What is the InChIKey of [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate?
The InChIKey is FKEMRUDCQBDXII-OIHXVOPMSA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)9-16(21)26-18-17(22)13(4)8-6-7-12(3)10-15-20(18,24)14(5)19(23)25-15/h8-10,15,17-18,22,24H,5-7H2,1-4H3/b12-10+,13-8+/t15-,17+,18-,20+/m0/s1.
What are the key properties of [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate?
[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162983055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).