[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate

C24H30O7 — CID 163107849

IUPAC[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
SMILESCC(=O)OCC1(C)C(=O)C(O)=CC2(C)C1CCC1(COC(C)=O)c3cocc3CCC12
InChIInChI=1S/C24H30O7/c1-14(25)30-12-23(4)19-7-8-24(13-31-15(2)26)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(27)21(23)28/h9-11,19-20,27H,5-8,12-13H2,1-4H3
InChIKeyCGTVENHGBKGOOH-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.65
Rot. Bonds4

About [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate

[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate (PubChem CID 163107849) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate.

Molecular Properties

Compound Name[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
PubChem CID163107849
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
SMILESCC(=O)OCC1(C)C(=O)C(O)=CC2(C)C1CCC1(COC(C)=O)c3cocc3CCC12
InChIInChI=1S/C24H30O7/c1-14(25)30-12-23(4)19-7-8-24(13-31-15(2)26)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(27)21(23)28/h9-11,19-20,27H,5-8,12-13H2,1-4H3
InChIKeyCGTVENHGBKGOOH-UHFFFAOYSA-N
XLogP3.65
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163113758
[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 11796978
(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
CID 163113531
(3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 10336876
(3bR,5aR,6S,7R,8S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-7,8-diol
CID 163114085
8-hydroxy-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163114633
[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate
CID 138654087
[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate
CID 134866054
CID 22847993
CID 22847993
(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-10-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 118715586
[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate
CID 10716198
methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate
CID 11566242

Frequently Asked Questions

What is the IUPAC name of [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The IUPAC name of [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate (CID 163107849) is [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate.
What is the SMILES notation for [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The canonical SMILES for [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate is CC(=O)OCC1(C)C(=O)C(O)=CC2(C)C1CCC1(COC(C)=O)c3cocc3CCC12.
What is the InChIKey of [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
The InChIKey is CGTVENHGBKGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7/c1-14(25)30-12-23(4)19-7-8-24(13-31-15(2)26)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(27)21(23)28/h9-11,19-20,27H,5-8,12-13H2,1-4H3.
What are the key properties of [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate?
[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate has a molecular weight of 430.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate is sourced from PubChem (CID 163107849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).