[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate

C29H49ClO7Si — CID 10745678

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CCCl)[C@@]2(C)O1
InChIInChI=1S/C29H49ClO7Si/c1-12-26(7)17-18(31)29(34)27(8)19(36-38(10,11)24(2,3)4)13-15-25(5,6)22(27)21(33)23(28(29,9)37-26)35-20(32)14-16-30/h12,19,21-23,33-34H,1,13-17H2,2-11H3/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
InChIKeyWCLSNHRIQOWYLV-JTOWCYLCSA-N
MW573.24 g/mol
LogP5.16
Rot. Bonds6

About [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate (PubChem CID 10745678) has the molecular formula C29H49ClO7Si and a molecular weight of 573.24 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate
PubChem CID10745678
Molecular FormulaC29H49ClO7Si
Molecular Weight573.24 g/mol
Exact Mass572.29
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CCCl)[C@@]2(C)O1
InChIInChI=1S/C29H49ClO7Si/c1-12-26(7)17-18(31)29(34)27(8)19(36-38(10,11)24(2,3)4)13-15-25(5,6)22(27)21(33)23(28(29,9)37-26)35-20(32)14-16-30/h12,19,21-23,33-34H,1,13-17H2,2-11H3/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1
InChIKeyWCLSNHRIQOWYLV-JTOWCYLCSA-N
XLogP5.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.24
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate (CID 10745678) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CCCl)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate?
The InChIKey is WCLSNHRIQOWYLV-JTOWCYLCSA-N. The full InChI is InChI=1S/C29H49ClO7Si/c1-12-26(7)17-18(31)29(34)27(8)19(36-38(10,11)24(2,3)4)13-15-25(5,6)22(27)21(33)23(28(29,9)37-26)35-20(32)14-16-30/h12,19,21-23,33-34H,1,13-17H2,2-11H3/t19-,21-,22-,23-,26-,27-,28+,29-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate has a molecular weight of 573.24 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 3-chloropropanoate is sourced from PubChem (CID 10745678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).