methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate

C27H40O8 — CID 54676751

IUPACmethyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate
SMILESCOCO[C@H]1[C@@H](COC(=O)C(C)(C)C)CC(=O)[C@@H]2[C@H]1C=C[C@@H]1C(C)(C)C(O)=C(C(=O)OC)C[C@@]21C
InChIInChI=1S/C27H40O8/c1-25(2,3)24(31)34-13-15-11-18(28)20-16(21(15)35-14-32-7)9-10-19-26(4,5)22(29)17(23(30)33-8)12-27(19,20)6/h9-10,15-16,19-21,29H,11-14H2,1-8H3/t15-,16-,19-,20+,21+,27-/m1/s1
InChIKeyPJVIBBLCQBHFCR-BXTHLUAISA-N
MW492.61 g/mol
LogP3.99
Rot. Bonds6

About methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate

methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate (PubChem CID 54676751) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate
PubChem CID54676751
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Namemethyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate
SMILESCOCO[C@H]1[C@@H](COC(=O)C(C)(C)C)CC(=O)[C@@H]2[C@H]1C=C[C@@H]1C(C)(C)C(O)=C(C(=O)OC)C[C@@]21C
InChIInChI=1S/C27H40O8/c1-25(2,3)24(31)34-13-15-11-18(28)20-16(21(15)35-14-32-7)9-10-19-26(4,5)22(29)17(23(30)33-8)12-27(19,20)6/h9-10,15-16,19-21,29H,11-14H2,1-8H3/t15-,16-,19-,20+,21+,27-/m1/s1
InChIKeyPJVIBBLCQBHFCR-BXTHLUAISA-N
XLogP3.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate?
The IUPAC name of methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate (CID 54676751) is methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate?
The canonical SMILES for methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate is COCO[C@H]1[C@@H](COC(=O)C(C)(C)C)CC(=O)[C@@H]2[C@H]1C=C[C@@H]1C(C)(C)C(O)=C(C(=O)OC)C[C@@]21C.
What is the InChIKey of methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate?
The InChIKey is PJVIBBLCQBHFCR-BXTHLUAISA-N. The full InChI is InChI=1S/C27H40O8/c1-25(2,3)24(31)34-13-15-11-18(28)20-16(21(15)35-14-32-7)9-10-19-26(4,5)22(29)17(23(30)33-8)12-27(19,20)6/h9-10,15-16,19-21,29H,11-14H2,1-8H3/t15-,16-,19-,20+,21+,27-/m1/s1.
What are the key properties of methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate?
methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate is sourced from PubChem (CID 54676751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).