[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate

C19H32O2S — CID 71214779

IUPAC[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate
SMILESC[C@@H]1CC=C2C(CCC3[C@](C)(COS(C)=O)CCC[C@@]23C)C1
InChIInChI=1S/C19H32O2S/c1-14-6-8-16-15(12-14)7-9-17-18(2,13-21-22(4)20)10-5-11-19(16,17)3/h8,14-15,17H,5-7,9-13H2,1-4H3/t14-,15?,17?,18+,19+,22?/m1/s1
InChIKeyYEYBJJOIOFSQRG-WOIDTSMQSA-N
MW324.53 g/mol
LogP4.88
Rot. Bonds3

About [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate

[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate (PubChem CID 71214779) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate.

Molecular Properties

Compound Name[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate
PubChem CID71214779
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate
SMILESC[C@@H]1CC=C2C(CCC3[C@](C)(COS(C)=O)CCC[C@@]23C)C1
InChIInChI=1S/C19H32O2S/c1-14-6-8-16-15(12-14)7-9-17-18(2,13-21-22(4)20)10-5-11-19(16,17)3/h8,14-15,17H,5-7,9-13H2,1-4H3/t14-,15?,17?,18+,19+,22?/m1/s1
InChIKeyYEYBJJOIOFSQRG-WOIDTSMQSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate?
The IUPAC name of [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate (CID 71214779) is [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate.
What is the SMILES notation for [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate?
The canonical SMILES for [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate is C[C@@H]1CC=C2C(CCC3[C@](C)(COS(C)=O)CCC[C@@]23C)C1.
What is the InChIKey of [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate?
The InChIKey is YEYBJJOIOFSQRG-WOIDTSMQSA-N. The full InChI is InChI=1S/C19H32O2S/c1-14-6-8-16-15(12-14)7-9-17-18(2,13-21-22(4)20)10-5-11-19(16,17)3/h8,14-15,17H,5-7,9-13H2,1-4H3/t14-,15?,17?,18+,19+,22?/m1/s1.
What are the key properties of [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate?
[(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate has a molecular weight of 324.53 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,7R)-1,4a,7-trimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl methanesulfinate is sourced from PubChem (CID 71214779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).