(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol

C21H30O2 — CID 44575324

IUPAC(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol
SMILESC=C1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C21H30O2/c1-13(2)15-6-7-17-16(11-15)14(3)10-18-20(17,4)9-8-19(23)21(18,5)12-22/h6-7,11,13,18-19,22-23H,3,8-10,12H2,1-2,4-5H3/t18-,19+,20-,21-/m1/s1
InChIKeyRNJJNEPXIZLMLZ-PLACYPQZSA-N
MW314.47 g/mol
LogP4.25
Rot. Bonds2

About (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol

(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol (PubChem CID 44575324) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol
PubChem CID44575324
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol
SMILESC=C1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C21H30O2/c1-13(2)15-6-7-17-16(11-15)14(3)10-18-20(17,4)9-8-19(23)21(18,5)12-22/h6-7,11,13,18-19,22-23H,3,8-10,12H2,1-2,4-5H3/t18-,19+,20-,21-/m1/s1
InChIKeyRNJJNEPXIZLMLZ-PLACYPQZSA-N
XLogP4.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol?
The IUPAC name of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol (CID 44575324) is (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol?
The canonical SMILES for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol is C=C1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)c2ccc(C(C)C)cc21.
What is the InChIKey of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol?
The InChIKey is RNJJNEPXIZLMLZ-PLACYPQZSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)15-6-7-17-16(11-15)14(3)10-18-20(17,4)9-8-19(23)21(18,5)12-22/h6-7,11,13,18-19,22-23H,3,8-10,12H2,1-2,4-5H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol?
(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol has a molecular weight of 314.47 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 44575324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).