(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C27H41NO2 — CID 98135143

IUPAC(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@@H]5CC[C@H]6C[C@@H](C5)C[C@@H]64)[C@H]3C[C@H]12
InChIInChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,27-/m1/s1
InChIKeyFFBZDXFXMPXMPT-KSEPJOFSSA-N
MW411.63 g/mol
LogP5.35
Rot. Bonds4

About (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 98135143) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID98135143
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@@H]5CC[C@H]6C[C@@H](C5)C[C@@H]64)[C@H]3C[C@H]12
InChIInChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,27-/m1/s1
InChIKeyFFBZDXFXMPXMPT-KSEPJOFSSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-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 (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 98135143) is (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@@H]5CC[C@H]6C[C@@H](C5)C[C@@H]64)[C@H]3C[C@H]12.
What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is FFBZDXFXMPXMPT-KSEPJOFSSA-N. The full InChI is InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,27-/m1/s1.
What are the key properties of (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 411.63 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 98135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).