2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate

C29H42O10 — CID 70293335

IUPAC2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate
SMILESCC(=O)OCCC1OCC2C(OC(C)=O)C(OC(C)=O)C3C(C)(CCC4C(=O)C(C)CC(OC(C)=O)C43C)C12
InChIInChI=1S/C29H42O10/c1-14-12-22(37-16(3)31)29(7)20(24(14)34)8-10-28(6)23-19(13-36-21(23)9-11-35-15(2)30)25(38-17(4)32)26(27(28)29)39-18(5)33/h14,19-23,25-27H,8-13H2,1-7H3
InChIKeyKYBSTJREQFGIHJ-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.03
Rot. Bonds6

About 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate

2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate (PubChem CID 70293335) has the molecular formula C29H42O10 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate.

Molecular Properties

Compound Name2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate
PubChem CID70293335
Molecular FormulaC29H42O10
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Name2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate
SMILESCC(=O)OCCC1OCC2C(OC(C)=O)C(OC(C)=O)C3C(C)(CCC4C(=O)C(C)CC(OC(C)=O)C43C)C12
InChIInChI=1S/C29H42O10/c1-14-12-22(37-16(3)31)29(7)20(24(14)34)8-10-28(6)23-19(13-36-21(23)9-11-35-15(2)30)25(38-17(4)32)26(27(28)29)39-18(5)33/h14,19-23,25-27H,8-13H2,1-7H3
InChIKeyKYBSTJREQFGIHJ-UHFFFAOYSA-N
XLogP3.03
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate?
The IUPAC name of 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate (CID 70293335) is 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate.
What is the SMILES notation for 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate?
The canonical SMILES for 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate is CC(=O)OCCC1OCC2C(OC(C)=O)C(OC(C)=O)C3C(C)(CCC4C(=O)C(C)CC(OC(C)=O)C43C)C12.
What is the InChIKey of 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate?
The InChIKey is KYBSTJREQFGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O10/c1-14-12-22(37-16(3)31)29(7)20(24(14)34)8-10-28(6)23-19(13-36-21(23)9-11-35-15(2)30)25(38-17(4)32)26(27(28)29)39-18(5)33/h14,19-23,25-27H,8-13H2,1-7H3.
What are the key properties of 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate?
2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate has a molecular weight of 550.65 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate is sourced from PubChem (CID 70293335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).