(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

C33H54O6Si — CID 70130266

IUPAC(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
SMILESC/C=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)O)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C33H54O6Si/c1-11-13-23-18-24-15-14-22(3)27(30(24)28(19-23)38-31(37)33(7,8)12-2)17-16-25(34)20-26(21-29(35)36)39-40(9,10)32(4,5)6/h11,13-17,22-24,26-28,30H,12,18-21H2,1-10H3,(H,35,36)/b13-11+,17-16?/t22-,23-,24-,26+,27-,28-,30-/m0/s1
InChIKeyRJSKKLTZYWZJKW-YWZXPUJOSA-N
MW574.88 g/mol
LogP7.76
Rot. Bonds12

About (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

(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 (PubChem CID 70130266) has the molecular formula C33H54O6Si and a molecular weight of 574.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70130266
Molecular FormulaC33H54O6Si
Molecular Weight574.88 g/mol
Exact Mass574.37
IUPAC Name(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
SMILESC/C=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)O)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C33H54O6Si/c1-11-13-23-18-24-15-14-22(3)27(30(24)28(19-23)38-31(37)33(7,8)12-2)17-16-25(34)20-26(21-29(35)36)39-40(9,10)32(4,5)6/h11,13-17,22-24,26-28,30H,12,18-21H2,1-10H3,(H,35,36)/b13-11+,17-16?/t22-,23-,24-,26+,27-,28-,30-/m0/s1
InChIKeyRJSKKLTZYWZJKW-YWZXPUJOSA-N
XLogP7.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=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)O)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is RJSKKLTZYWZJKW-YWZXPUJOSA-N. The full InChI is InChI=1S/C33H54O6Si/c1-11-13-23-18-24-15-14-22(3)27(30(24)28(19-23)38-31(37)33(7,8)12-2)17-16-25(34)20-26(21-29(35)36)39-40(9,10)32(4,5)6/h11,13-17,22-24,26-28,30H,12,18-21H2,1-10H3,(H,35,36)/b13-11+,17-16?/t22-,23-,24-,26+,27-,28-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.88 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70130266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).