(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide

C27H27NO4 — CID 87619035

IUPAC(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)Nc3ccc(Oc4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C27H27NO4/c1-18-7-6-8-20(11-16-24-19(2)27(30)32-25(24)17-18)26(29)28-21-12-14-23(15-13-21)31-22-9-4-3-5-10-22/h3-5,8-10,12-15,17,24-25H,2,6-7,11,16H2,1H3,(H,28,29)/b18-17-,20-8+/t24-,25-/m1/s1
InChIKeyMCSMPBRCBSDCMJ-XAEOEWTOSA-N
MW429.52 g/mol
LogP5.96
Rot. Bonds4

About (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide

(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (PubChem CID 87619035) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.

Molecular Properties

Compound Name(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
PubChem CID87619035
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)Nc3ccc(Oc4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C27H27NO4/c1-18-7-6-8-20(11-16-24-19(2)27(30)32-25(24)17-18)26(29)28-21-12-14-23(15-13-21)31-22-9-4-3-5-10-22/h3-5,8-10,12-15,17,24-25H,2,6-7,11,16H2,1H3,(H,28,29)/b18-17-,20-8+/t24-,25-/m1/s1
InChIKeyMCSMPBRCBSDCMJ-XAEOEWTOSA-N
XLogP5.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.96
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'}

Analyze (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The IUPAC name of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (CID 87619035) is (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.
What is the SMILES notation for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The canonical SMILES for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)Nc3ccc(Oc4ccccc4)cc3)CC[C@H]12.
What is the InChIKey of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The InChIKey is MCSMPBRCBSDCMJ-XAEOEWTOSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-7-6-8-20(11-16-24-19(2)27(30)32-25(24)17-18)26(29)28-21-12-14-23(15-13-21)31-22-9-4-3-5-10-22/h3-5,8-10,12-15,17,24-25H,2,6-7,11,16H2,1H3,(H,28,29)/b18-17-,20-8+/t24-,25-/m1/s1.
What are the key properties of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is sourced from PubChem (CID 87619035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).