(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

C20H28O4 — CID 162936555

IUPAC(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@@]2(C)[C@H](CCC3=CC(=O)O[C@@H]3O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-19(2)9-4-10-20(3)15(14(12-21)6-8-16(19)20)7-5-13-11-17(22)24-18(13)23/h6,11-12,15-16,18,23H,4-5,7-10H2,1-3H3/t15-,16+,18+,20+/m1/s1
InChIKeyNSPMBWKQIHHDLF-JMVFIXPQSA-N
MW332.44 g/mol
LogP3.55
Rot. Bonds4

About (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 162936555) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID162936555
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@@]2(C)[C@H](CCC3=CC(=O)O[C@@H]3O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-19(2)9-4-10-20(3)15(14(12-21)6-8-16(19)20)7-5-13-11-17(22)24-18(13)23/h6,11-12,15-16,18,23H,4-5,7-10H2,1-3H3/t15-,16+,18+,20+/m1/s1
InChIKeyNSPMBWKQIHHDLF-JMVFIXPQSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde with MolForge

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Related Compounds

3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 163051536
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 101445552
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 122367676
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 24795706
2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
CID 74317234
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162886949
[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 78385187
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
CID 101189712

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 162936555) is (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is CC1(C)CCC[C@@]2(C)[C@H](CCC3=CC(=O)O[C@@H]3O)C(C=O)=CC[C@@H]12.
What is the InChIKey of (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is NSPMBWKQIHHDLF-JMVFIXPQSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2)9-4-10-20(3)15(14(12-21)6-8-16(19)20)7-5-13-11-17(22)24-18(13)23/h6,11-12,15-16,18,23H,4-5,7-10H2,1-3H3/t15-,16+,18+,20+/m1/s1.
What are the key properties of (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 162936555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).