(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H37NO4 — CID 163071986

IUPAC(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@@H]3C=C12
InChIInChI=1S/C27H37NO4/c1-17-9-8-12-27(4)14-23-19(13-21(17)27)20(25(29)31-23)15-28-22-16-30-26(2,3)32-24(22)18-10-6-5-7-11-18/h5-7,10-11,13,17,19-20,22-24,28H,8-9,12,14-16H2,1-4H3/t17-,19+,20-,22-,23-,24+,27+/m1/s1
InChIKeyOHPNSNVEQOAVGJ-WMWRBFJWSA-N
MW439.60 g/mol
LogP4.78
Rot. Bonds4

About (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163071986) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163071986
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@@H]3C=C12
InChIInChI=1S/C27H37NO4/c1-17-9-8-12-27(4)14-23-19(13-21(17)27)20(25(29)31-23)15-28-22-16-30-26(2,3)32-24(22)18-10-6-5-7-11-18/h5-7,10-11,13,17,19-20,22-24,28H,8-9,12,14-16H2,1-4H3/t17-,19+,20-,22-,23-,24+,27+/m1/s1
InChIKeyOHPNSNVEQOAVGJ-WMWRBFJWSA-N
XLogP4.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163071986) is (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@@H]3C=C12.
What is the InChIKey of (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is OHPNSNVEQOAVGJ-WMWRBFJWSA-N. The full InChI is InChI=1S/C27H37NO4/c1-17-9-8-12-27(4)14-23-19(13-21(17)27)20(25(29)31-23)15-28-22-16-30-26(2,3)32-24(22)18-10-6-5-7-11-18/h5-7,10-11,13,17,19-20,22-24,28H,8-9,12,14-16H2,1-4H3/t17-,19+,20-,22-,23-,24+,27+/m1/s1.
What are the key properties of (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 439.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163071986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).