[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

C22H34O3 — CID 102287784

IUPAC[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC(C)=O)CCC[C@@]23C)[C@H]1O
InChIInChI=1S/C22H34O3/c1-6-20(3)13-10-17-16(19(20)24)8-9-18-21(4,14-25-15(2)23)11-7-12-22(17,18)5/h6,8,17-19,24H,1,7,9-14H2,2-5H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyCZYLKMDUSDISJG-ILHTXMRTSA-N
MW346.51 g/mol
LogP4.66
Rot. Bonds3

About [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 102287784) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID102287784
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC(C)=O)CCC[C@@]23C)[C@H]1O
InChIInChI=1S/C22H34O3/c1-6-20(3)13-10-17-16(19(20)24)8-9-18-21(4,14-25-15(2)23)11-7-12-22(17,18)5/h6,8,17-19,24H,1,7,9-14H2,2-5H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyCZYLKMDUSDISJG-ILHTXMRTSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (CID 102287784) is [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC(C)=O)CCC[C@@]23C)[C@H]1O.
What is the InChIKey of [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is CZYLKMDUSDISJG-ILHTXMRTSA-N. The full InChI is InChI=1S/C22H34O3/c1-6-20(3)13-10-17-16(19(20)24)8-9-18-21(4,14-25-15(2)23)11-7-12-22(17,18)5/h6,8,17-19,24H,1,7,9-14H2,2-5H3/t17-,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 102287784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).