(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen

C17H24O2 — CID 143680933

IUPAC(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen
SMILESC=C1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C)CCC12.[H][H]
InChIInChI=1S/C17H22O2.H2/c1-11-13-5-8-16(2)7-4-12(18)10-15(16)17(13,3)9-6-14(11)19;/h10,13H,1,4-9H2,2-3H3;1H/t13?,16-,17+;/m1./s1
InChIKeyDETDBQUVYOZCEK-LSUXYCFLSA-N
MW260.38 g/mol
LogP3.86
Rot. Bonds

About (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen

(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen (PubChem CID 143680933) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen.

Molecular Properties

Compound Name(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen
PubChem CID143680933
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen
SMILESC=C1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C)CCC12.[H][H]
InChIInChI=1S/C17H22O2.H2/c1-11-13-5-8-16(2)7-4-12(18)10-15(16)17(13,3)9-6-14(11)19;/h10,13H,1,4-9H2,2-3H3;1H/t13?,16-,17+;/m1./s1
InChIKeyDETDBQUVYOZCEK-LSUXYCFLSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 142265705
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen?
The IUPAC name of (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen (CID 143680933) is (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen.
What is the SMILES notation for (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen?
The canonical SMILES for (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen is C=C1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C)CCC12.[H][H].
What is the InChIKey of (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen?
The InChIKey is DETDBQUVYOZCEK-LSUXYCFLSA-N. The full InChI is InChI=1S/C17H22O2.H2/c1-11-13-5-8-16(2)7-4-12(18)10-15(16)17(13,3)9-6-14(11)19;/h10,13H,1,4-9H2,2-3H3;1H/t13?,16-,17+;/m1./s1.
What are the key properties of (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen?
(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen has a molecular weight of 260.38 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen is sourced from PubChem (CID 143680933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).