[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate

C24H32O7 — CID 23643018

IUPAC[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
SMILESC=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1
InChIKeyIHXOABPCUNFFPZ-FRZBIBBKSA-N
MW432.51 g/mol
LogP2.88
Rot. Bonds2

About [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate

[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate (PubChem CID 23643018) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID23643018
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
SMILESC=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1
InChIKeyIHXOABPCUNFFPZ-FRZBIBBKSA-N
XLogP2.88
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate?
The IUPAC name of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate (CID 23643018) is [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate is C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C.
What is the InChIKey of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate?
The InChIKey is IHXOABPCUNFFPZ-FRZBIBBKSA-N. The full InChI is InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1.
What are the key properties of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate?
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate is sourced from PubChem (CID 23643018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).