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

C26H34O8 — CID 44584000

IUPAC[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESC=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1
InChIKeyPPFRBUXKYCVYTK-GIPIGPSXSA-N
MW474.55 g/mol
LogP3.45
Rot. Bonds3

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

[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate (PubChem CID 44584000) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID44584000
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESC=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1
InChIKeyPPFRBUXKYCVYTK-GIPIGPSXSA-N
XLogP3.45
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The IUPAC name of [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate (CID 44584000) is [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate is C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C.
What is the InChIKey of [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The InChIKey is PPFRBUXKYCVYTK-GIPIGPSXSA-N. The full InChI is InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1.
What are the key properties of [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate is sourced from PubChem (CID 44584000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).