[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C28H46O6 — CID 73072576

IUPAC[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=CC(C)(CCC1C(C)=CCC2C(C)(C)CCCC12C)OC1OC(C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3
InChIKeyMOOCYTZVPSLJPZ-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.93
Rot. Bonds7

About [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 73072576) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID73072576
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=CC(C)(CCC1C(C)=CCC2C(C)(C)CCCC12C)OC1OC(C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3
InChIKeyMOOCYTZVPSLJPZ-UHFFFAOYSA-N
XLogP4.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

Neoandrographolide
CID 9848024
Sarcinaxanthin monoglucoside
CID 102050759
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
CID 16745401
NCGC00381095-01_C26H44O8_7-Hydroxy-4-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8,8-trimethyl-3-methylenedecahydro-2-naphthalenyl beta-D-mannopyranoside
CID 56776254
Ncgc00384582-01_C29H46O11_
CID 56776400
Ncgc00384981-01_C25H42O7_
CID 56776404
alangionoside A
CID 21630900
4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 24980083
Lemnaloside B
CID 16737815
2-[(E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 13855760
Erinacine Q
CID 10206893
4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one
CID 45360217

Frequently Asked Questions

What is the IUPAC name of [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 73072576) is [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is C=CC(C)(CCC1C(C)=CCC2C(C)(C)CCCC12C)OC1OC(C)C(OC(C)=O)C(O)C1O.
What is the InChIKey of [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is MOOCYTZVPSLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3.
What are the key properties of [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 478.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 73072576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).