methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate

C23H36O5 — CID 15818343

IUPACmethyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1C=O
InChIInChI=1S/C23H36O5/c1-14(25)28-19-12-18-21(2,3)10-7-11-22(18,4)17-9-8-15(20(26)27-6)16(13-24)23(17,19)5/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18+,19-,22-,23+/m1/s1
InChIKeyQKPLRAHXBZXDEV-CMHDHDCYSA-N
MW392.54 g/mol
LogP4.18
Rot. Bonds3

About methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate

methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate (PubChem CID 15818343) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate
PubChem CID15818343
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1C=O
InChIInChI=1S/C23H36O5/c1-14(25)28-19-12-18-21(2,3)10-7-11-22(18,4)17-9-8-15(20(26)27-6)16(13-24)23(17,19)5/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18+,19-,22-,23+/m1/s1
InChIKeyQKPLRAHXBZXDEV-CMHDHDCYSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate (CID 15818343) is methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1C=O.
What is the InChIKey of methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is QKPLRAHXBZXDEV-CMHDHDCYSA-N. The full InChI is InChI=1S/C23H36O5/c1-14(25)28-19-12-18-21(2,3)10-7-11-22(18,4)17-9-8-15(20(26)27-6)16(13-24)23(17,19)5/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18+,19-,22-,23+/m1/s1.
What are the key properties of methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate?
methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 15818343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).