[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate

C24H34O7 — CID 15618034

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H34O7/c1-9-21(6)13-17(27)24(28)22(7)16(12-19(30-15(3)26)23(24,8)31-21)20(4,5)11-10-18(22)29-14(2)25/h9,12,18-19,28H,1,10-11,13H2,2-8H3/t18-,19-,21-,22+,23+,24-/m0/s1
InChIKeyIQKWIHYGVBYQLO-CMDMASODSA-N
MW434.53 g/mol
LogP3.04
Rot. Bonds3

About [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate

[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate (PubChem CID 15618034) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
PubChem CID15618034
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H34O7/c1-9-21(6)13-17(27)24(28)22(7)16(12-19(30-15(3)26)23(24,8)31-21)20(4,5)11-10-18(22)29-14(2)25/h9,12,18-19,28H,1,10-11,13H2,2-8H3/t18-,19-,21-,22+,23+,24-/m0/s1
InChIKeyIQKWIHYGVBYQLO-CMDMASODSA-N
XLogP3.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate (CID 15618034) is [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate?
The InChIKey is IQKWIHYGVBYQLO-CMDMASODSA-N. The full InChI is InChI=1S/C24H34O7/c1-9-21(6)13-17(27)24(28)22(7)16(12-19(30-15(3)26)23(24,8)31-21)20(4,5)11-10-18(22)29-14(2)25/h9,12,18-19,28H,1,10-11,13H2,2-8H3/t18-,19-,21-,22+,23+,24-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate?
[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate is sourced from PubChem (CID 15618034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).