5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde

C25H40O7 — CID 162842512

IUPAC5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2O)C2C(C)(C=O)CCCC12C
InChIInChI=1S/C25H40O7/c1-6-24(4,30)11-8-16-15(2)12-18(32-22-20(29)19(28)17(27)13-31-22)21-23(3,14-26)9-7-10-25(16,21)5/h6,12,14,16-22,27-30H,1,7-11,13H2,2-5H3
InChIKeyKMMSZOQHQBPZQC-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.12
Rot. Bonds7

About 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde

5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 162842512) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID162842512
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2O)C2C(C)(C=O)CCCC12C
InChIInChI=1S/C25H40O7/c1-6-24(4,30)11-8-16-15(2)12-18(32-22-20(29)19(28)17(27)13-31-22)21-23(3,14-26)9-7-10-25(16,21)5/h6,12,14,16-22,27-30H,1,7-11,13H2,2-5H3
InChIKeyKMMSZOQHQBPZQC-UHFFFAOYSA-N
XLogP2.12
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde with MolForge

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Related Compounds

[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162846822
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
CID 163031544
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 163011705
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
CID 162989973
(2S,4R,5R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 134766578
(1S,4aR,7R)-7-hydroxy-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71539391

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 162842512) is 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde is C=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2O)C2C(C)(C=O)CCCC12C.
What is the InChIKey of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is KMMSZOQHQBPZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-24(4,30)11-8-16-15(2)12-18(32-22-20(29)19(28)17(27)13-31-22)21-23(3,14-26)9-7-10-25(16,21)5/h6,12,14,16-22,27-30H,1,7-11,13H2,2-5H3.
What are the key properties of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde?
5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 452.59 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 162842512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).