[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] prop-2-enoate

C25H34O8 — CID 57315010

IUPAC[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] prop-2-enoate
SMILESC=CC(=O)OCC(=O)O[C@H]1C=C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIInChI=1S/C25H34O8/c1-8-19(28)31-14-20(29)32-18-12-15-21(3,4)11-10-16(26)23(15,6)25(30)17(27)13-22(5,9-2)33-24(18,25)7/h8-9,12,16,18,26,30H,1-2,10-11,13-14H2,3-7H3/t16-,18-,22-,23+,24+,25-/m0/s1
InChIKeyPHWYDHRMYUQCFW-MEPYVCNCSA-N
MW462.54 g/mol
LogP2.18
Rot. Bonds5

About [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] prop-2-enoate

[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] prop-2-enoate (PubChem CID 57315010) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is [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] prop-2-enoate.

Molecular Properties

Compound Name[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] prop-2-enoate
PubChem CID57315010
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name[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] prop-2-enoate
SMILESC=CC(=O)OCC(=O)O[C@H]1C=C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIInChI=1S/C25H34O8/c1-8-19(28)31-14-20(29)32-18-12-15-21(3,4)11-10-16(26)23(15,6)25(30)17(27)13-22(5,9-2)33-24(18,25)7/h8-9,12,16,18,26,30H,1-2,10-11,13-14H2,3-7H3/t16-,18-,22-,23+,24+,25-/m0/s1
InChIKeyPHWYDHRMYUQCFW-MEPYVCNCSA-N
XLogP2.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] prop-2-enoate?
The IUPAC name of [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] prop-2-enoate (CID 57315010) is [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] prop-2-enoate.
What is the SMILES notation for [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] prop-2-enoate?
The canonical SMILES for [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] prop-2-enoate is C=CC(=O)OCC(=O)O[C@H]1C=C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C.
What is the InChIKey of [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] prop-2-enoate?
The InChIKey is PHWYDHRMYUQCFW-MEPYVCNCSA-N. The full InChI is InChI=1S/C25H34O8/c1-8-19(28)31-14-20(29)32-18-12-15-21(3,4)11-10-16(26)23(15,6)25(30)17(27)13-22(5,9-2)33-24(18,25)7/h8-9,12,16,18,26,30H,1-2,10-11,13-14H2,3-7H3/t16-,18-,22-,23+,24+,25-/m0/s1.
What are the key properties of [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] prop-2-enoate?
[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] prop-2-enoate has a molecular weight of 462.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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] prop-2-enoate is sourced from PubChem (CID 57315010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).