(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C20H26O4 — CID 155567841

IUPAC(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)C[C@@H](C(=O)/C(C)=C/CO)[C@@H]12
InChIInChI=1S/C20H26O4/c1-12-6-5-7-13(2)11-17-18(15(4)20(23)24-17)16(10-12)19(22)14(3)8-9-21/h6,8,11,16-18,21H,4-5,7,9-10H2,1-3H3/b12-6?,13-11+,14-8+/t16-,17-,18-/m1/s1
InChIKeyCVKHUORGQRAYFR-JYMWGPGASA-N
MW330.42 g/mol
LogP3.28
Rot. Bonds3

About (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 155567841) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID155567841
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)C[C@@H](C(=O)/C(C)=C/CO)[C@@H]12
InChIInChI=1S/C20H26O4/c1-12-6-5-7-13(2)11-17-18(15(4)20(23)24-17)16(10-12)19(22)14(3)8-9-21/h6,8,11,16-18,21H,4-5,7,9-10H2,1-3H3/b12-6?,13-11+,14-8+/t16-,17-,18-/m1/s1
InChIKeyCVKHUORGQRAYFR-JYMWGPGASA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 155567841) is (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)C[C@@H](C(=O)/C(C)=C/CO)[C@@H]12.
What is the InChIKey of (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is CVKHUORGQRAYFR-JYMWGPGASA-N. The full InChI is InChI=1S/C20H26O4/c1-12-6-5-7-13(2)11-17-18(15(4)20(23)24-17)16(10-12)19(22)14(3)8-9-21/h6,8,11,16-18,21H,4-5,7,9-10H2,1-3H3/b12-6?,13-11+,14-8+/t16-,17-,18-/m1/s1.
What are the key properties of (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 330.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 155567841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).