methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate

C34H56O6Si — CID 57120405

IUPACmethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
SMILESCC=C[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C34H56O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-18,23-25,27-29,31H,13,19-22H2,1-11H3/t23-,24-,25-,27+,28-,29-,31-/m0/s1
InChIKeyMNLHITSAQWYPHT-INEJVVACSA-N
MW588.90 g/mol
LogP7.84
Rot. Bonds12

About methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate

methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate (PubChem CID 57120405) has the molecular formula C34H56O6Si and a molecular weight of 588.90 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
PubChem CID57120405
Molecular FormulaC34H56O6Si
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
SMILESCC=C[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C34H56O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-18,23-25,27-29,31H,13,19-22H2,1-11H3/t23-,24-,25-,27+,28-,29-,31-/m0/s1
InChIKeyMNLHITSAQWYPHT-INEJVVACSA-N
XLogP7.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate with MolForge

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Related Compounds

(E,3R)-7-[(1S,2S,4aR,6S,8S)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 44298418
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxohept-6-enoate
CID 134874804
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate
CID 134922375
dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
CID 102253837
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 14726113
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 18641886
[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 18641959
[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 54164599
(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 67872278
[(1S,4aS,7S,8S,8aR)-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67906231
(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
CID 70130266
methyl (3S,5R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]heptanoate
CID 9874975

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?
The IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate (CID 57120405) is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate.
What is the SMILES notation for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?
The canonical SMILES for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate is CC=C[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?
The InChIKey is MNLHITSAQWYPHT-INEJVVACSA-N. The full InChI is InChI=1S/C34H56O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-18,23-25,27-29,31H,13,19-22H2,1-11H3/t23-,24-,25-,27+,28-,29-,31-/m0/s1.
What are the key properties of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?
methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate has a molecular weight of 588.90 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate is sourced from PubChem (CID 57120405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).