[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate

C24H34O6 — CID 24770363

IUPAC[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CO)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14-17-6-9-28-20(17)11-19-18(14)10-21(30-16(3)27)22-23(19,4)7-5-8-24(22,12-25)13-29-15(2)26/h6,9,14,18-19,21-22,25H,5,7-8,10-13H2,1-4H3/t14-,18-,19-,21+,22+,23+,24-/m0/s1
InChIKeyDVILVCNQCLDLLF-AZVAHTMASA-N
MW418.53 g/mol
LogP3.86
Rot. Bonds4

About [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate

[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate (PubChem CID 24770363) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
PubChem CID24770363
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CO)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14-17-6-9-28-20(17)11-19-18(14)10-21(30-16(3)27)22-23(19,4)7-5-8-24(22,12-25)13-29-15(2)26/h6,9,14,18-19,21-22,25H,5,7-8,10-13H2,1-4H3/t14-,18-,19-,21+,22+,23+,24-/m0/s1
InChIKeyDVILVCNQCLDLLF-AZVAHTMASA-N
XLogP3.86
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The IUPAC name of [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate (CID 24770363) is [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate.
What is the SMILES notation for [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The canonical SMILES for [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate is CC(=O)OC[C@@]1(CO)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The InChIKey is DVILVCNQCLDLLF-AZVAHTMASA-N. The full InChI is InChI=1S/C24H34O6/c1-14-17-6-9-28-20(17)11-19-18(14)10-21(30-16(3)27)22-23(19,4)7-5-8-24(22,12-25)13-29-15(2)26/h6,9,14,18-19,21-22,25H,5,7-8,10-13H2,1-4H3/t14-,18-,19-,21+,22+,23+,24-/m0/s1.
What are the key properties of [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
[(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate has a molecular weight of 418.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6aS,7R,11aS,11bR)-5-acetyloxy-4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate is sourced from PubChem (CID 24770363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).