[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride

C24H38ClNO6 — CID 22848040

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN(C)C)C=C1C(C)(C)CC[C@H](O)[C@@]12C.Cl
InChIInChI=1S/C24H37NO6.ClH/c1-9-21(4)13-17(27)24(29)22(5)15(20(2,3)11-10-16(22)26)12-18(23(24,6)31-21)30-19(28)14-25(7)8;/h9,12,16,18,26,29H,1,10-11,13-14H2,2-8H3;1H/t16-,18-,21-,22+,23+,24-;/m0./s1
InChIKeyNMTNKVAUBLTXTJ-VOGYNJPOSA-N
MW472.02 g/mol
LogP2.43
Rot. Bonds4

About [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride (PubChem CID 22848040) has the molecular formula C24H38ClNO6 and a molecular weight of 472.02 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride
PubChem CID22848040
Molecular FormulaC24H38ClNO6
Molecular Weight472.02 g/mol
Exact Mass471.24
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN(C)C)C=C1C(C)(C)CC[C@H](O)[C@@]12C.Cl
InChIInChI=1S/C24H37NO6.ClH/c1-9-21(4)13-17(27)24(29)22(5)15(20(2,3)11-10-16(22)26)12-18(23(24,6)31-21)30-19(28)14-25(7)8;/h9,12,16,18,26,29H,1,10-11,13-14H2,2-8H3;1H/t16-,18-,21-,22+,23+,24-;/m0./s1
InChIKeyNMTNKVAUBLTXTJ-VOGYNJPOSA-N
XLogP2.43
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.02
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride (CID 22848040) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN(C)C)C=C1C(C)(C)CC[C@H](O)[C@@]12C.Cl.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The InChIKey is NMTNKVAUBLTXTJ-VOGYNJPOSA-N. The full InChI is InChI=1S/C24H37NO6.ClH/c1-9-21(4)13-17(27)24(29)22(5)15(20(2,3)11-10-16(22)26)12-18(23(24,6)31-21)30-19(28)14-25(7)8;/h9,12,16,18,26,29H,1,10-11,13-14H2,2-8H3;1H/t16-,18-,21-,22+,23+,24-;/m0./s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 472.02 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 22848040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).