methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C22H30O4 — CID 122178030

IUPACmethyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)C)ccc3CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-14(2)19(23)26-16-9-7-15-8-10-18-21(3,17(15)13-16)11-6-12-22(18,4)20(24)25-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,21-,22+/m1/s1
InChIKeyMPNBIHVLCWBLTB-QIJUGHKUSA-N
MW358.48 g/mol
LogP4.43
Rot. Bonds3

About methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 122178030) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID122178030
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)C)ccc3CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-14(2)19(23)26-16-9-7-15-8-10-18-21(3,17(15)13-16)11-6-12-22(18,4)20(24)25-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,21-,22+/m1/s1
InChIKeyMPNBIHVLCWBLTB-QIJUGHKUSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 122178030) is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)C)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is MPNBIHVLCWBLTB-QIJUGHKUSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)19(23)26-16-9-7-15-8-10-18-21(3,17(15)13-16)11-6-12-22(18,4)20(24)25-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,21-,22+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 122178030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).