[(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

C28H43NO6 — CID 15618082

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-(4-methylpiperidin-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCC(C)CC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H43NO6/c1-8-25(5)16-21(31)28(33)26(6)19(24(3,4)12-9-20(26)30)15-22(27(28,7)35-25)34-23(32)17-29-13-10-18(2)11-14-29/h8,15,18,20,22,30,33H,1,9-14,16-17H2,2-7H3/t20-,22-,25-,26+,27+,28-/m0/s1
InChIKeyRGQTUKJBALSQKW-NMGAOUJYSA-N
MW489.65 g/mol
LogP3.18
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-(4-methylpiperidin-1-yl)acetate

[(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 (PubChem CID 15618082) has the molecular formula C28H43NO6 and a molecular weight of 489.65 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-(4-methylpiperidin-1-yl)acetate.

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-(4-methylpiperidin-1-yl)acetate
PubChem CID15618082
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
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-(4-methylpiperidin-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCC(C)CC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H43NO6/c1-8-25(5)16-21(31)28(33)26(6)19(24(3,4)12-9-20(26)30)15-22(27(28,7)35-25)34-23(32)17-29-13-10-18(2)11-14-29/h8,15,18,20,22,30,33H,1,9-14,16-17H2,2-7H3/t20-,22-,25-,26+,27+,28-/m0/s1
InChIKeyRGQTUKJBALSQKW-NMGAOUJYSA-N
XLogP3.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.18
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-(4-methylpiperidin-1-yl)acetate with MolForge

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Related Compounds

6-((Piperidino)acetoxy)-7-desacetylforskolin
CID 130749
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-piperidin-1-ylpropanoate
CID 44298867
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
CID 45260250
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 45260276
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 45260346
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(4-methylpiperidin-1-yl)acetate;hydrochloride
CID 45260350
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
CID 45260359
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-(4-methylpiperidin-1-yl)acetate;hydrochloride
CID 45264333
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate
CID 130750
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate
CID 44298754
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-(3-methylpiperidin-1-yl)acetate
CID 44298224
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-(2,6-dimethylpiperidin-1-yl)acetate
CID 44298297

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-(4-methylpiperidin-1-yl)acetate?
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-(4-methylpiperidin-1-yl)acetate (CID 15618082) 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-(4-methylpiperidin-1-yl)acetate.
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-(4-methylpiperidin-1-yl)acetate?
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-(4-methylpiperidin-1-yl)acetate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCC(C)CC1)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] 2-(4-methylpiperidin-1-yl)acetate?
The InChIKey is RGQTUKJBALSQKW-NMGAOUJYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-8-25(5)16-21(31)28(33)26(6)19(24(3,4)12-9-20(26)30)15-22(27(28,7)35-25)34-23(32)17-29-13-10-18(2)11-14-29/h8,15,18,20,22,30,33H,1,9-14,16-17H2,2-7H3/t20-,22-,25-,26+,27+,28-/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-(4-methylpiperidin-1-yl)acetate?
[(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 has a molecular weight of 489.65 g/mol, XLogP of 3.18, 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-(4-methylpiperidin-1-yl)acetate is sourced from PubChem (CID 15618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).