[(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] piperidine-1-carboxylate

C26H39NO6 — CID 15618060

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] piperidine-1-carboxylate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)N1CCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C26H39NO6/c1-7-23(4)16-19(29)26(31)24(5)17(22(2,3)12-11-18(24)28)15-20(25(26,6)33-23)32-21(30)27-13-9-8-10-14-27/h7,15,18,20,28,31H,1,8-14,16H2,2-6H3/t18-,20-,23-,24+,25+,26-/m0/s1
InChIKeyLXEBMKQFSDIPST-YBPIINEASA-N
MW461.60 g/mol
LogP3.53
Rot. Bonds2

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] piperidine-1-carboxylate

[(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] piperidine-1-carboxylate (PubChem CID 15618060) has the molecular formula C26H39NO6 and a molecular weight of 461.60 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] piperidine-1-carboxylate.

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] piperidine-1-carboxylate
PubChem CID15618060
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
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] piperidine-1-carboxylate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)N1CCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C26H39NO6/c1-7-23(4)16-19(29)26(31)24(5)17(22(2,3)12-11-18(24)28)15-20(25(26,6)33-23)32-21(30)27-13-9-8-10-14-27/h7,15,18,20,28,31H,1,8-14,16H2,2-6H3/t18-,20-,23-,24+,25+,26-/m0/s1
InChIKeyLXEBMKQFSDIPST-YBPIINEASA-N
XLogP3.53
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] piperidine-1-carboxylate with MolForge

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Related Compounds

[(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
CID 15618038
[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
CID 15618046
[2-[[(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]oxy]-2-oxoethyl] 2-morpholin-4-ylacetate
CID 15618048
[(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] N-methylcarbamate
CID 15618050
[(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
CID 15618068
[(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-(diethylamino)acetate
CID 15618070
[(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-pyrrolidin-1-ylacetate
CID 15618072
[(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-piperidin-1-ylacetate
CID 15618074
[(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-(azepan-1-yl)acetate
CID 15618076
[(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-(4-methylpiperidin-1-yl)acetate
CID 15618082
[(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-(3-methylpiperidin-1-yl)acetate
CID 15618084
[(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] 3-(dimethylamino)propanoate
CID 15618090

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] piperidine-1-carboxylate?
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] piperidine-1-carboxylate (CID 15618060) 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] piperidine-1-carboxylate.
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] piperidine-1-carboxylate?
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] piperidine-1-carboxylate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)N1CCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
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] piperidine-1-carboxylate?
The InChIKey is LXEBMKQFSDIPST-YBPIINEASA-N. The full InChI is InChI=1S/C26H39NO6/c1-7-23(4)16-19(29)26(31)24(5)17(22(2,3)12-11-18(24)28)15-20(25(26,6)33-23)32-21(30)27-13-9-8-10-14-27/h7,15,18,20,28,31H,1,8-14,16H2,2-6H3/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] piperidine-1-carboxylate?
[(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] piperidine-1-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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] piperidine-1-carboxylate is sourced from PubChem (CID 15618060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).