[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate

C27H40O5 — CID 10343438

IUPAC[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C27H40O5/c1-16(28)31-24-18-7-8-22-26(4,12-9-21-25(2,3)10-6-11-27(21,22)5)19(18)14-20(32-24)17-13-23(29)30-15-17/h13,18-22,24H,6-12,14-15H2,1-5H3/t18-,19+,20+,21-,22-,24+,26-,27-/m0/s1
InChIKeyXTASEAOBWAFIBU-GYOOYOIHSA-N
MW444.61 g/mol
LogP5.42
Rot. Bonds2

About [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate

[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate (PubChem CID 10343438) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
PubChem CID10343438
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C27H40O5/c1-16(28)31-24-18-7-8-22-26(4,12-9-21-25(2,3)10-6-11-27(21,22)5)19(18)14-20(32-24)17-13-23(29)30-15-17/h13,18-22,24H,6-12,14-15H2,1-5H3/t18-,19+,20+,21-,22-,24+,26-,27-/m0/s1
InChIKeyXTASEAOBWAFIBU-GYOOYOIHSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The IUPAC name of [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate (CID 10343438) is [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate.
What is the SMILES notation for [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The canonical SMILES for [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The InChIKey is XTASEAOBWAFIBU-GYOOYOIHSA-N. The full InChI is InChI=1S/C27H40O5/c1-16(28)31-24-18-7-8-22-26(4,12-9-21-25(2,3)10-6-11-27(21,22)5)19(18)14-20(32-24)17-13-23(29)30-15-17/h13,18-22,24H,6-12,14-15H2,1-5H3/t18-,19+,20+,21-,22-,24+,26-,27-/m0/s1.
What are the key properties of [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate has a molecular weight of 444.61 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate is sourced from PubChem (CID 10343438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).