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

C19H27NO3 — CID 91570988

IUPAC(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C=C(C)CCC=C(CN3CCOCC3)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-14-4-3-5-16(13-20-8-10-22-11-9-20)6-7-17-15(2)19(21)23-18(17)12-14/h5,12,17-18H,2-4,6-11,13H2,1H3/t17-,18+/m0/s1
InChIKeyLEKJEUJVOZNDNE-ZWKOTPCHSA-N
MW317.43 g/mol
LogP2.86
Rot. Bonds2

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

(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 91570988) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID91570988
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C=C(C)CCC=C(CN3CCOCC3)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-14-4-3-5-16(13-20-8-10-22-11-9-20)6-7-17-15(2)19(21)23-18(17)12-14/h5,12,17-18H,2-4,6-11,13H2,1H3/t17-,18+/m0/s1
InChIKeyLEKJEUJVOZNDNE-ZWKOTPCHSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 91570988) is (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CN3CCOCC3)CC[C@@H]12.
What is the InChIKey of (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is LEKJEUJVOZNDNE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14-4-3-5-16(13-20-8-10-22-11-9-20)6-7-17-15(2)19(21)23-18(17)12-14/h5,12,17-18H,2-4,6-11,13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 317.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 91570988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).