[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate

C23H34O9 — CID 14676340

IUPAC[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate
SMILESC=C[C@]1(C)O[C@]2(C)[C@@H](OC(=O)COC)[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)C(=O)C1=O
InChIInChI=1S/C23H34O9/c1-8-20(4)16(27)17(28)23(29)21(5)12(24)9-10-19(2,3)15(21)14(26)18(22(23,6)32-20)31-13(25)11-30-7/h8,12,14-15,18,24,26,29H,1,9-11H2,2-7H3/t12-,14-,15-,18-,20-,21-,22+,23-/m0/s1
InChIKeyYNMONEBIOZOTDV-DSQORDSGSA-N
MW454.52 g/mol
LogP0.33
Rot. Bonds4

About [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate

[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate (PubChem CID 14676340) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate
PubChem CID14676340
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate
SMILESC=C[C@]1(C)O[C@]2(C)[C@@H](OC(=O)COC)[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)C(=O)C1=O
InChIInChI=1S/C23H34O9/c1-8-20(4)16(27)17(28)23(29)21(5)12(24)9-10-19(2,3)15(21)14(26)18(22(23,6)32-20)31-13(25)11-30-7/h8,12,14-15,18,24,26,29H,1,9-11H2,2-7H3/t12-,14-,15-,18-,20-,21-,22+,23-/m0/s1
InChIKeyYNMONEBIOZOTDV-DSQORDSGSA-N
XLogP0.33
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate?
The IUPAC name of [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate (CID 14676340) is [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate.
What is the SMILES notation for [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate?
The canonical SMILES for [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate is C=C[C@]1(C)O[C@]2(C)[C@@H](OC(=O)COC)[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)C(=O)C1=O.
What is the InChIKey of [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate?
The InChIKey is YNMONEBIOZOTDV-DSQORDSGSA-N. The full InChI is InChI=1S/C23H34O9/c1-8-20(4)16(27)17(28)23(29)21(5)12(24)9-10-19(2,3)15(21)14(26)18(22(23,6)32-20)31-13(25)11-30-7/h8,12,14-15,18,24,26,29H,1,9-11H2,2-7H3/t12-,14-,15-,18-,20-,21-,22+,23-/m0/s1.
What are the key properties of [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate?
[(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate has a molecular weight of 454.52 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1,2-dioxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl] 2-methoxyacetate is sourced from PubChem (CID 14676340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).