(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione

C18H24O3 — CID 102173304

IUPAC(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione
SMILESCC1=C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C18H24O3/c1-11-10-18(21)8-5-13-16(2,3)15(20)6-7-17(13,4)14(18)9-12(11)19/h9-10,13,21H,5-8H2,1-4H3/t13-,17-,18+/m1/s1
InChIKeyFXAYQQBRGABVCZ-XWIAVFTESA-N
MW288.39 g/mol
LogP2.98
Rot. Bonds

About (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione

(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione (PubChem CID 102173304) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione.

Molecular Properties

Compound Name(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione
PubChem CID102173304
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione
SMILESCC1=C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C18H24O3/c1-11-10-18(21)8-5-13-16(2,3)15(20)6-7-17(13,4)14(18)9-12(11)19/h9-10,13,21H,5-8H2,1-4H3/t13-,17-,18+/m1/s1
InChIKeyFXAYQQBRGABVCZ-XWIAVFTESA-N
XLogP2.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione?
The IUPAC name of (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione (CID 102173304) is (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione.
What is the SMILES notation for (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione?
The canonical SMILES for (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione is CC1=C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O.
What is the InChIKey of (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione?
The InChIKey is FXAYQQBRGABVCZ-XWIAVFTESA-N. The full InChI is InChI=1S/C18H24O3/c1-11-10-18(21)8-5-13-16(2,3)15(20)6-7-17(13,4)14(18)9-12(11)19/h9-10,13,21H,5-8H2,1-4H3/t13-,17-,18+/m1/s1.
What are the key properties of (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione?
(4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione has a molecular weight of 288.39 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,10aS)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2,6-dione is sourced from PubChem (CID 102173304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).