[(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-morpholin-4-ylacetate;hydrochloride

C26H40ClNO7 — CID 67883657

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-morpholin-4-ylacetate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCOCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.Cl
InChIInChI=1S/C26H39NO7.ClH/c1-7-23(4)15-19(29)26(31)24(5)17(22(2,3)9-8-18(24)28)14-20(25(26,6)34-23)33-21(30)16-27-10-12-32-13-11-27;/h7,14,18,20,28,31H,1,8-13,15-16H2,2-6H3;1H/t18-,20-,23-,24+,25+,26-;/m0./s1
InChIKeyPPZPELNRXUDTIZ-AZKDOIACSA-N
MW514.06 g/mol
LogP2.20
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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;hydrochloride (PubChem CID 67883657) has the molecular formula C26H40ClNO7 and a molecular weight of 514.06 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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;hydrochloride
PubChem CID67883657
Molecular FormulaC26H40ClNO7
Molecular Weight514.06 g/mol
Exact Mass513.25
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-morpholin-4-ylacetate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCOCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.Cl
InChIInChI=1S/C26H39NO7.ClH/c1-7-23(4)15-19(29)26(31)24(5)17(22(2,3)9-8-18(24)28)14-20(25(26,6)34-23)33-21(30)16-27-10-12-32-13-11-27;/h7,14,18,20,28,31H,1,8-13,15-16H2,2-6H3;1H/t18-,20-,23-,24+,25+,26-;/m0./s1
InChIKeyPPZPELNRXUDTIZ-AZKDOIACSA-N
XLogP2.20
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.06
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;hydrochloride (CID 67883657) 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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCOCC1)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-morpholin-4-ylacetate;hydrochloride?
The InChIKey is PPZPELNRXUDTIZ-AZKDOIACSA-N. The full InChI is InChI=1S/C26H39NO7.ClH/c1-7-23(4)15-19(29)26(31)24(5)17(22(2,3)9-8-18(24)28)14-20(25(26,6)34-23)33-21(30)16-27-10-12-32-13-11-27;/h7,14,18,20,28,31H,1,8-13,15-16H2,2-6H3;1H/t18-,20-,23-,24+,25+,26-;/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-morpholin-4-ylacetate;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-morpholin-4-ylacetate;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylacetate;hydrochloride is sourced from PubChem (CID 67883657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).