(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C17H25NO3 — CID 25116002

IUPAC(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCO)CC[C@@H]12
InChIInChI=1S/C17H25NO3/c1-12-4-3-5-14(11-18-8-9-19)6-7-15-13(2)17(20)21-16(15)10-12/h5,10,15-16,18-19H,2-4,6-9,11H2,1H3/b12-10+,14-5+/t15-,16+/m0/s1
InChIKeyPTNWFRXTCCGKBF-UHHQIRCBSA-N
MW291.39 g/mol
LogP2.11
Rot. Bonds4

About (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 25116002) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID25116002
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCO)CC[C@@H]12
InChIInChI=1S/C17H25NO3/c1-12-4-3-5-14(11-18-8-9-19)6-7-15-13(2)17(20)21-16(15)10-12/h5,10,15-16,18-19H,2-4,6-9,11H2,1H3/b12-10+,14-5+/t15-,16+/m0/s1
InChIKeyPTNWFRXTCCGKBF-UHHQIRCBSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 25116002) is (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCO)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is PTNWFRXTCCGKBF-UHHQIRCBSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-4-3-5-14(11-18-8-9-19)6-7-15-13(2)17(20)21-16(15)10-12/h5,10,15-16,18-19H,2-4,6-9,11H2,1H3/b12-10+,14-5+/t15-,16+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 25116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).