2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde

C21H34O3 — CID 73001740

IUPAC2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
SMILESCC1(CCCC2(C1CCC(=C)C2CC3C(CC(O3)OC)C=O)C)C
InChIInChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3
InChIKeyNVAZXGMNDVSPQO-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.70
Rot. Bonds4

About 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde

2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde (PubChem CID 73001740) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde.

Molecular Properties

Compound Name2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
PubChem CID73001740
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
SMILESCC1(CCCC2(C1CCC(=C)C2CC3C(CC(O3)OC)C=O)C)C
InChIInChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3
InChIKeyNVAZXGMNDVSPQO-UHFFFAOYSA-N
XLogP4.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity497

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-5-methoxy-tetrahydrofuran-3-carbaldehyde
CID 16077659
(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-5-methoxy-tetrahydrofuran-3-carbaldehyde
CID 11544545
(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde
CID 134946015
(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10017358
2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]acetaldehyde
CID 11173504
5-[2-(4-hydroxy-5-methoxy-2-oxooxolan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 45360191
(2R,3aS,6R,6aS,10R,10aS)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde
CID 60144515

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde?
The IUPAC name of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde (CID 73001740) is 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde.
What is the SMILES notation for 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde?
The canonical SMILES for 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde is CC1(CCCC2(C1CCC(=C)C2CC3C(CC(O3)OC)C=O)C)C.
What is the InChIKey of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde?
The InChIKey is NVAZXGMNDVSPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3.
What are the key properties of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde?
2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde has a molecular weight of 334.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde is sourced from PubChem (CID 73001740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).