(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol

C20H28O2 — CID 122182590

IUPAC(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C=C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6-9,12,16-17,21-22H,10-11H2,1-5H3/t16-,17-,20+/m1/s1
InChIKeyXXMZWHVKOVYNGX-HLIPFELVSA-N
MW300.44 g/mol
LogP4.00
Rot. Bonds1

About (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol

(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol (PubChem CID 122182590) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
PubChem CID122182590
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C=C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6-9,12,16-17,21-22H,10-11H2,1-5H3/t16-,17-,20+/m1/s1
InChIKeyXXMZWHVKOVYNGX-HLIPFELVSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol?
The IUPAC name of (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol (CID 122182590) is (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol is CC(C)(O)c1ccc2c(c1)C=C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C.
What is the InChIKey of (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol?
The InChIKey is XXMZWHVKOVYNGX-HLIPFELVSA-N. The full InChI is InChI=1S/C20H28O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6-9,12,16-17,21-22H,10-11H2,1-5H3/t16-,17-,20+/m1/s1.
What are the key properties of (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol?
(2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol has a molecular weight of 300.44 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol is sourced from PubChem (CID 122182590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).