(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate

C28H42O11 — CID 162863416

IUPAC(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
SMILESCOC1C=C2C(OC)(CC3C(C(OC(C)=O)C(OC(C)=O)C4(O)C(C)(C)CCC(OC(C)=O)C34C)C2(C)O)O1
InChIInChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3
InChIKeyZCNCKAZQUVWHJS-UHFFFAOYSA-N
MW554.63 g/mol
LogP2.01
Rot. Bonds5

About (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate

(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate (PubChem CID 162863416) has the molecular formula C28H42O11 and a molecular weight of 554.63 g/mol. Its IUPAC name is (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate.

Molecular Properties

Compound Name(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
PubChem CID162863416
Molecular FormulaC28H42O11
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
SMILESCOC1C=C2C(OC)(CC3C(C(OC(C)=O)C(OC(C)=O)C4(O)C(C)(C)CCC(OC(C)=O)C34C)C2(C)O)O1
InChIInChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3
InChIKeyZCNCKAZQUVWHJS-UHFFFAOYSA-N
XLogP2.01
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate?
The IUPAC name of (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate (CID 162863416) is (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate.
What is the SMILES notation for (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate?
The canonical SMILES for (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate is COC1C=C2C(OC)(CC3C(C(OC(C)=O)C(OC(C)=O)C4(O)C(C)(C)CCC(OC(C)=O)C34C)C2(C)O)O1.
What is the InChIKey of (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate?
The InChIKey is ZCNCKAZQUVWHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3.
What are the key properties of (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate?
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate has a molecular weight of 554.63 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate is sourced from PubChem (CID 162863416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).