[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

C28H41NO9 — CID 15618048

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] 2-morpholin-4-ylacetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)COC(=O)CN1CCOCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H41NO9/c1-7-25(4)15-20(31)28(34)26(5)18(24(2,3)9-8-19(26)30)14-21(27(28,6)38-25)37-23(33)17-36-22(32)16-29-10-12-35-13-11-29/h7,14,19,21,30,34H,1,8-13,15-17H2,2-6H3/t19-,21-,25-,26+,27+,28-/m0/s1
InChIKeyZQUXNXJMPZAPET-DGRVFFOMSA-N
MW535.63 g/mol
LogP1.32
Rot. Bonds6

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] 2-morpholin-4-ylacetate

[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 (PubChem CID 15618048) has the molecular formula C28H41NO9 and a molecular weight of 535.63 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] 2-morpholin-4-ylacetate.

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] 2-morpholin-4-ylacetate
PubChem CID15618048
Molecular FormulaC28H41NO9
Molecular Weight535.63 g/mol
Exact Mass535.28
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] 2-morpholin-4-ylacetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)COC(=O)CN1CCOCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H41NO9/c1-7-25(4)15-20(31)28(34)26(5)18(24(2,3)9-8-19(26)30)14-21(27(28,6)38-25)37-23(33)17-36-22(32)16-29-10-12-35-13-11-29/h7,14,19,21,30,34H,1,8-13,15-17H2,2-6H3/t19-,21-,25-,26+,27+,28-/m0/s1
InChIKeyZQUXNXJMPZAPET-DGRVFFOMSA-N
XLogP1.32
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] 2-morpholin-4-ylacetate 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] 2-morpholin-4-ylacetate?
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] 2-morpholin-4-ylacetate (CID 15618048) 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] 2-morpholin-4-ylacetate.
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] 2-morpholin-4-ylacetate?
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] 2-morpholin-4-ylacetate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)COC(=O)CN1CCOCC1)C=C1C(C)(C)CC[C@H](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] 2-morpholin-4-ylacetate?
The InChIKey is ZQUXNXJMPZAPET-DGRVFFOMSA-N. The full InChI is InChI=1S/C28H41NO9/c1-7-25(4)15-20(31)28(34)26(5)18(24(2,3)9-8-19(26)30)14-21(27(28,6)38-25)37-23(33)17-36-22(32)16-29-10-12-35-13-11-29/h7,14,19,21,30,34H,1,8-13,15-17H2,2-6H3/t19-,21-,25-,26+,27+,28-/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] 2-morpholin-4-ylacetate?
[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 has a molecular weight of 535.63 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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] 2-morpholin-4-ylacetate is sourced from PubChem (CID 15618048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).