[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C30H49ClO7Si — CID 59350607

IUPAC[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1CC[C@H](Cl)C2=C[C@@H](OC=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H49ClO7Si/c1-9-18(2)29(34)37-25-13-12-24(31)23-16-26(35-17-32)19(3)22(28(23)25)11-10-20-14-21(15-27(33)36-20)38-39(7,8)30(4,5)6/h16-22,24-26,28H,9-15H2,1-8H3/t18-,19+,20?,21+,22-,24-,25?,26+,28+/m0/s1
InChIKeyOWEBJRHWKASOPN-JAXVRYGOSA-N
MW585.25 g/mol
LogP6.57
Rot. Bonds10

About [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 59350607) has the molecular formula C30H49ClO7Si and a molecular weight of 585.25 g/mol. Its IUPAC name is [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID59350607
Molecular FormulaC30H49ClO7Si
Molecular Weight585.25 g/mol
Exact Mass584.29
IUPAC Name[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1CC[C@H](Cl)C2=C[C@@H](OC=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H49ClO7Si/c1-9-18(2)29(34)37-25-13-12-24(31)23-16-26(35-17-32)19(3)22(28(23)25)11-10-20-14-21(15-27(33)36-20)38-39(7,8)30(4,5)6/h16-22,24-26,28H,9-15H2,1-8H3/t18-,19+,20?,21+,22-,24-,25?,26+,28+/m0/s1
InChIKeyOWEBJRHWKASOPN-JAXVRYGOSA-N
XLogP6.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.25
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 59350607) is [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC1CC[C@H](Cl)C2=C[C@@H](OC=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21.
What is the InChIKey of [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is OWEBJRHWKASOPN-JAXVRYGOSA-N. The full InChI is InChI=1S/C30H49ClO7Si/c1-9-18(2)29(34)37-25-13-12-24(31)23-16-26(35-17-32)19(3)22(28(23)25)11-10-20-14-21(15-27(33)36-20)38-39(7,8)30(4,5)6/h16-22,24-26,28H,9-15H2,1-8H3/t18-,19+,20?,21+,22-,24-,25?,26+,28+/m0/s1.
What are the key properties of [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 585.25 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R,8S,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-6-formyloxy-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 59350607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).