[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate

C24H30O6 — CID 10597887

IUPAC[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]12C
InChIInChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1
InChIKeyVVJWDPJDEOTQOZ-AWAHEQQVSA-N
MW414.50 g/mol
LogP3.97
Rot. Bonds2

About [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate

[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate (PubChem CID 10597887) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate
PubChem CID10597887
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]12C
InChIInChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1
InChIKeyVVJWDPJDEOTQOZ-AWAHEQQVSA-N
XLogP3.97
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate with MolForge

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Related Compounds

Coriandrin
CID 119586
5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
CID 62267
Caesalpinin C
CID 11165955
Norcaesalpinin E
CID 11773291
Caesalmin B
CID 12037261
4-Hydroxy-9-(2-Methylbut-3-En-2-Yl)Furo(3,2-G)Chromen-7-One
CID 5316520
2-(6,7-Dimethyl-1-benzofuran-3-yl)acetic acid
CID 2113901
4-((2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy)-7H-furo(3,2-g)(1)benzopyran-7-one
CID 177156
Acetoxybonducellpin C
CID 10742713
Caesalpinin D
CID 11419457
Stachybotrydial
CID 9886484
Bonducellpin D
CID 10835061

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate?
The IUPAC name of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate (CID 10597887) is [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate?
The canonical SMILES for [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]12C.
What is the InChIKey of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate?
The InChIKey is VVJWDPJDEOTQOZ-AWAHEQQVSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1.
What are the key properties of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate?
[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate is sourced from PubChem (CID 10597887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).