(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

C19H25NO3 — CID 58802154

IUPAC(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CC[C@@H]12
InChIInChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12-10-20-23-16(12)17/h8,10,14,21H,4-7,9,11H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyVGSGHOHOYJNASJ-ZOCIIQOWSA-N
MW315.41 g/mol
LogP3.19
Rot. Bonds1

About (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 58802154) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID58802154
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CC[C@@H]12
InChIInChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12-10-20-23-16(12)17/h8,10,14,21H,4-7,9,11H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyVGSGHOHOYJNASJ-ZOCIIQOWSA-N
XLogP3.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one with MolForge

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Related Compounds

(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
methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate
CID 10903966
(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802201
(1S,5R,15S)-1,8,8,15,22,22-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-carboxylic acid
CID 70964046
(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
(5aR)-6,6,10a-trimethyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole
CID 163693771
(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265697
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 171454328
CID 156798207
CID 156798207
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
CID 71458440

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (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) is (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CC[C@@H]12.
What is the InChIKey of (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is VGSGHOHOYJNASJ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12-10-20-23-16(12)17/h8,10,14,21H,4-7,9,11H2,1-3H3/t14-,18-,19+/m0/s1.
What are the key properties of (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 58802154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).