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

C22H34O4 — CID 44715289

IUPAC1-[(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
SMILESC=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C)CCCC34C)OC2C1O
InChIInChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3
InChIKeyLVMIFHFLFLKUHJ-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.97
Rot. Bonds2

About 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

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 (PubChem CID 44715289) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID44715289
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-[(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
SMILESC=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C)CCCC34C)OC2C1O
InChIInChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3
InChIKeyLVMIFHFLFLKUHJ-UHFFFAOYSA-N
XLogP2.97
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,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
(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,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,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
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
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(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
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 162960119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C)CCCC34C)OC2C1O.
What is the InChIKey of 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?
The InChIKey is LVMIFHFLFLKUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 362.51 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44715289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).