8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde

C20H28O4 — CID 154513908

IUPAC8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESCC1C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(C=O)C1
InChIInChI=1S/C20H28O4/c1-12-7-14-4-3-13(2)18(20(14)15(8-12)11-21)6-5-17-9-16(22)10-19(23)24-17/h3-4,7,11-13,15-18,20,22H,5-6,8-10H2,1-2H3
InChIKeyIGBCODMAZAGNFR-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.05
Rot. Bonds4

About 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde

8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 154513908) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID154513908
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESCC1C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(C=O)C1
InChIInChI=1S/C20H28O4/c1-12-7-14-4-3-13(2)18(20(14)15(8-12)11-21)6-5-17-9-16(22)10-19(23)24-17/h3-4,7,11-13,15-18,20,22H,5-6,8-10H2,1-2H3
InChIKeyIGBCODMAZAGNFR-UHFFFAOYSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] cyclopropanecarboxylate
CID 12953871
(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
CID 66694447
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
CID 118718668
(2S)-4-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
CID 67235036
(4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;hydrogen peroxide
CID 142984942
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 139600476
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 95198807
[(1S,3R,7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 171114659
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 89186451
[(1R,3S,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59639259
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-4,4-dihydroxy-2-methylbutanoate
CID 122589605

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 154513908) is 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde is CC1C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2C(C=O)C1.
What is the InChIKey of 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is IGBCODMAZAGNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-7-14-4-3-13(2)18(20(14)15(8-12)11-21)6-5-17-9-16(22)10-19(23)24-17/h3-4,7,11-13,15-18,20,22H,5-6,8-10H2,1-2H3.
What are the key properties of 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 154513908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).