1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one

C25H34O3 — CID 163032441

IUPAC1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C1=CC(=O)CCC1=CC2O
InChIInChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3
InChIKeySDLRNDWZNXRCGY-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.90
Rot. Bonds2

About 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one

1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one (PubChem CID 163032441) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
PubChem CID163032441
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C1=CC(=O)CCC1=CC2O
InChIInChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3
InChIKeySDLRNDWZNXRCGY-UHFFFAOYSA-N
XLogP4.90
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S,6R)-1-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 38354153
(1S,2S,3S,5R,6R)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 50993856
1-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 44715289
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 38351872
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(1S,2S,5R,6S)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 122386799
(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-6-ol
CID 102500611

Frequently Asked Questions

What is the IUPAC name of 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one?
The IUPAC name of 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one (CID 163032441) is 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one?
The canonical SMILES for 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one is CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C1=CC(=O)CCC1=CC2O.
What is the InChIKey of 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one?
The InChIKey is SDLRNDWZNXRCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3.
What are the key properties of 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one?
1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one has a molecular weight of 382.54 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 163032441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).