[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate

C23H34O7 — CID 72663717

IUPAC[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
SMILESCOC12CC3C(CCC4(O)C(C)(CO)CCC(OC(C)=O)C34C)C(C)C1=CC(=O)O2
InChIInChI=1S/C23H34O7/c1-13-15-6-9-23(27)20(3,12-24)8-7-18(29-14(2)25)21(23,4)17(15)11-22(28-5)16(13)10-19(26)30-22/h10,13,15,17-18,24,27H,6-9,11-12H2,1-5H3
InChIKeyQMDBCTVCXFOMKQ-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.34
Rot. Bonds3

About [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate

[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate (PubChem CID 72663717) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID72663717
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
SMILESCOC12CC3C(CCC4(O)C(C)(CO)CCC(OC(C)=O)C34C)C(C)C1=CC(=O)O2
InChIInChI=1S/C23H34O7/c1-13-15-6-9-23(27)20(3,12-24)8-7-18(29-14(2)25)21(23,4)17(15)11-22(28-5)16(13)10-19(26)30-22/h10,13,15,17-18,24,27H,6-9,11-12H2,1-5H3
InChIKeyQMDBCTVCXFOMKQ-UHFFFAOYSA-N
XLogP2.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 75306147
[(1S,4aR,6aS,7R,10aR,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502318
(4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162869195
methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 122195851
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5-acetyloxy-4a,6,7,10a-tetrahydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 71514753
(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
dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
CID 162818944
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
[(4aR,5R,6R,6aS,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162993977
methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 139046763
10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85305304

Frequently Asked Questions

What is the IUPAC name of [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate?
The IUPAC name of [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate (CID 72663717) is [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate.
What is the SMILES notation for [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate?
The canonical SMILES for [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate is COC12CC3C(CCC4(O)C(C)(CO)CCC(OC(C)=O)C34C)C(C)C1=CC(=O)O2.
What is the InChIKey of [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate?
The InChIKey is QMDBCTVCXFOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-13-15-6-9-23(27)20(3,12-24)8-7-18(29-14(2)25)21(23,4)17(15)11-22(28-5)16(13)10-19(26)30-22/h10,13,15,17-18,24,27H,6-9,11-12H2,1-5H3.
What are the key properties of [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate?
[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate has a molecular weight of 422.52 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate is sourced from PubChem (CID 72663717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).