(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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 124867388

IUPAC(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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-DSWJVGCFSA-N
MW411.63 g/mol
LogP5.35
Rot. Bonds4

About (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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 124867388) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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 CID124867388
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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-DSWJVGCFSA-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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 124867388) is (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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-DSWJVGCFSA-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[[(1R)-1-[(1S,3R,6S,7R,8R)-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 124867388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).