(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C22H32O4 — CID 162924943

IUPAC(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](OC(C)=O)[C@]3(C)C(=O)O)[C@H]2CC1
InChIInChI=1S/C22H32O4/c1-6-20(3)11-9-16-15(13-20)7-8-17-21(16,4)12-10-18(26-14(2)23)22(17,5)19(24)25/h6,13,16-18H,1,7-12H2,2-5H3,(H,24,25)/t16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyXAVVMSYVMVNGSC-JPKYEYPISA-N
MW360.49 g/mol
LogP4.75
Rot. Bonds3

About (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 162924943) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID162924943
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](OC(C)=O)[C@]3(C)C(=O)O)[C@H]2CC1
InChIInChI=1S/C22H32O4/c1-6-20(3)11-9-16-15(13-20)7-8-17-21(16,4)12-10-18(26-14(2)23)22(17,5)19(24)25/h6,13,16-18H,1,7-12H2,2-5H3,(H,24,25)/t16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyXAVVMSYVMVNGSC-JPKYEYPISA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 162924943) is (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](OC(C)=O)[C@]3(C)C(=O)O)[C@H]2CC1.
What is the InChIKey of (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is XAVVMSYVMVNGSC-JPKYEYPISA-N. The full InChI is InChI=1S/C22H32O4/c1-6-20(3)11-9-16-15(13-20)7-8-17-21(16,4)12-10-18(26-14(2)23)22(17,5)19(24)25/h6,13,16-18H,1,7-12H2,2-5H3,(H,24,25)/t16-,17+,18-,20-,21+,22+/m0/s1.
What are the key properties of (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aR,4bS,7R,10aR)-2-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 162924943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).