[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate

C27H38O7 — CID 72787586

IUPAC[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
SMILESCC(=O)Oc1c(OC2OCC(O)C(O)C2O)c(C)c2c3c1C(C)CCC3C(C)CC2C=C(C)C
InChIInChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)25(26(20)33-16(6)28)34-27-24(31)23(30)19(29)11-32-27/h9,13-14,17-19,23-24,27,29-31H,7-8,10-11H2,1-6H3
InChIKeyCFEIHTABPZLNQZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.81
Rot. Bonds4

About [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate

[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate (PubChem CID 72787586) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate.

Molecular Properties

Compound Name[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
PubChem CID72787586
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
SMILESCC(=O)Oc1c(OC2OCC(O)C(O)C2O)c(C)c2c3c1C(C)CCC3C(C)CC2C=C(C)C
InChIInChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)25(26(20)33-16(6)28)34-27-24(31)23(30)19(29)11-32-27/h9,13-14,17-19,23-24,27,29-31H,7-8,10-11H2,1-6H3
InChIKeyCFEIHTABPZLNQZ-UHFFFAOYSA-N
XLogP3.81
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol
CID 162869781
[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
CID 10299154
[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 23426263
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
CID 162934582
3-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]propanoic acid
CID 56597623
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
(5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CID 159262430
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397
[(3R,4S,5S,6R)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 11477080
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
CID 11045787

Frequently Asked Questions

What is the IUPAC name of [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate?
The IUPAC name of [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate (CID 72787586) is [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate.
What is the SMILES notation for [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate?
The canonical SMILES for [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate is CC(=O)Oc1c(OC2OCC(O)C(O)C2O)c(C)c2c3c1C(C)CCC3C(C)CC2C=C(C)C.
What is the InChIKey of [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate?
The InChIKey is CFEIHTABPZLNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)25(26(20)33-16(6)28)34-27-24(31)23(30)19(29)11-32-27/h9,13-14,17-19,23-24,27,29-31H,7-8,10-11H2,1-6H3.
What are the key properties of [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate?
[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate has a molecular weight of 474.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate is sourced from PubChem (CID 72787586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).