[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate

C27H44O6 — CID 72605583

IUPAC[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)C=C(C)CC)CC12
InChIInChI=1S/C27H44O6/c1-8-16(2)14-21(28)32-24-23(30)22(29)18(4)31-25(24)33-26(5,6)19-11-13-27(7)12-9-10-17(3)20(27)15-19/h14,18-20,22-25,29-30H,3,8-13,15H2,1-2,4-7H3
InChIKeyRPHPEAFYXNTSRD-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.68
Rot. Bonds6

About [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate

[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate (PubChem CID 72605583) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate.

Molecular Properties

Compound Name[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
PubChem CID72605583
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)C=C(C)CC)CC12
InChIInChI=1S/C27H44O6/c1-8-16(2)14-21(28)32-24-23(30)22(29)18(4)31-25(24)33-26(5,6)19-11-13-27(7)12-9-10-17(3)20(27)15-19/h14,18-20,22-25,29-30H,3,8-13,15H2,1-2,4-7H3
InChIKeyRPHPEAFYXNTSRD-UHFFFAOYSA-N
XLogP4.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylbut-2-enoate
CID 75212563
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
CID 46705492
[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
2-[2-(6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14507481
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 102097689
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886405
[(2R,3R,4R,5R,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 101427307
(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 11092022
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 132552259
[(1S,2R,3R,4S,5S,6S)-2,3,4-trihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (E)-3-methylpent-2-enoate
CID 122397860
[(1S,2R,3R,4S,5R,6S)-2,3,6-trihydroxy-4,5-bis(2-methylbut-2-enoyloxy)cyclohexyl] (E)-3-methylpent-2-enoate
CID 162818864

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate?
The IUPAC name of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate (CID 72605583) is [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate.
What is the SMILES notation for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate?
The canonical SMILES for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate is C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)C=C(C)CC)CC12.
What is the InChIKey of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate?
The InChIKey is RPHPEAFYXNTSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-8-16(2)14-21(28)32-24-23(30)22(29)18(4)31-25(24)33-26(5,6)19-11-13-27(7)12-9-10-17(3)20(27)15-19/h14,18-20,22-25,29-30H,3,8-13,15H2,1-2,4-7H3.
What are the key properties of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate?
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate has a molecular weight of 464.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate is sourced from PubChem (CID 72605583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).