(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one

C18H23NO2 — CID 142265705

IUPAC(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1c2oncc2CC2(C)C3=CC(=O)CC[C@]3(C)CCC12
InChIInChI=1S/C18H23NO2/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12-10-19-21-16(11)12/h8,10-11,14H,4-7,9H2,1-3H3/t11?,14?,17-,18?/m1/s1
InChIKeyOJXKEJANQLFJEY-OCYJAMAZSA-N
MW285.39 g/mol
LogP4.05
Rot. Bonds

About (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one

(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 142265705) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID142265705
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1c2oncc2CC2(C)C3=CC(=O)CC[C@]3(C)CCC12
InChIInChI=1S/C18H23NO2/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12-10-19-21-16(11)12/h8,10-11,14H,4-7,9H2,1-3H3/t11?,14?,17-,18?/m1/s1
InChIKeyOJXKEJANQLFJEY-OCYJAMAZSA-N
XLogP4.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one with MolForge

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Related Compounds

(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 70811967
methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 70808127
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbaldehyde
CID 58802169
formaldehyde;1,8,8,15,22-pentamethyl-12-oxo-N-(2,2,2-trifluoroethyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxamide
CID 145281597
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802154
2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide
CID 155791501
8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
CID 144717043
(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 146248597
(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen
CID 143680933
3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
CID 70306524

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one (CID 142265705) is (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one is CC1c2oncc2CC2(C)C3=CC(=O)CC[C@]3(C)CCC12.
What is the InChIKey of (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is OJXKEJANQLFJEY-OCYJAMAZSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12-10-19-21-16(11)12/h8,10-11,14H,4-7,9H2,1-3H3/t11?,14?,17-,18?/m1/s1.
What are the key properties of (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 285.39 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 142265705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).