[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate

C21H34O3S — CID 58330092

IUPAC[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(COS(C)(=O)=O)CCC[C@@]23C)C1
InChIInChI=1S/C21H34O3S/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-24-25(5,22)23)11-7-12-21(17,18)4/h6,10,16,18H,1,7-9,11-15H2,2-5H3/t16-,18+,19-,20-,21-/m0/s1
InChIKeyZGYKMGTUNOOGOS-WTNASJBWSA-N
MW366.57 g/mol
LogP5.10
Rot. Bonds4

About [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate

[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate (PubChem CID 58330092) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
PubChem CID58330092
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(COS(C)(=O)=O)CCC[C@@]23C)C1
InChIInChI=1S/C21H34O3S/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-24-25(5,22)23)11-7-12-21(17,18)4/h6,10,16,18H,1,7-9,11-15H2,2-5H3/t16-,18+,19-,20-,21-/m0/s1
InChIKeyZGYKMGTUNOOGOS-WTNASJBWSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate with MolForge

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Related Compounds

4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid
CID 88916031
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
3-[[(1S,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162998104
(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
CID 66937956
(2S,4bR,8R)-2-ethenyl-2,4b,8-trimethyl-8-pentyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthrene
CID 59076768
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate
CID 143402313
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
[(1R,4aR,4bR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 10021838
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
CID 90886051

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate?
The IUPAC name of [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate (CID 58330092) is [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(COS(C)(=O)=O)CCC[C@@]23C)C1.
What is the InChIKey of [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate?
The InChIKey is ZGYKMGTUNOOGOS-WTNASJBWSA-N. The full InChI is InChI=1S/C21H34O3S/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-24-25(5,22)23)11-7-12-21(17,18)4/h6,10,16,18H,1,7-9,11-15H2,2-5H3/t16-,18+,19-,20-,21-/m0/s1.
What are the key properties of [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate?
[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate has a molecular weight of 366.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate is sourced from PubChem (CID 58330092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).