2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane

C20H34O2 — CID 134970790

IUPAC2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCC1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC1(C)OCCO1
InChIInChI=1S/C20H34O2/c1-15-8-9-16-17(7-6-10-18(16,2)3)19(15,4)11-12-20(5)21-13-14-22-20/h7,15-16H,6,8-14H2,1-5H3/t15?,16-,19-/m0/s1
InChIKeyRXRHVHDZHAADPD-RRSHCKCTSA-N
MW306.49 g/mol
LogP5.33
Rot. Bonds3

About 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane

2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane (PubChem CID 134970790) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
PubChem CID134970790
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCC1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC1(C)OCCO1
InChIInChI=1S/C20H34O2/c1-15-8-9-16-17(7-6-10-18(16,2)3)19(15,4)11-12-20(5)21-13-14-22-20/h7,15-16H,6,8-14H2,1-5H3/t15?,16-,19-/m0/s1
InChIKeyRXRHVHDZHAADPD-RRSHCKCTSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

1,3-Dioxolane, 2-[6-methyl-8-(1-methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]-
CID 111418
2-(7-Isopropyl-5-methylbicyclo(2.2.2)oct-5-en-2-yl)-1,3-dioxolane
CID 44152860
1,10-Dihydronootkatone ketal
CID 76312505
1,3-Dioxolane, 2,4-dimethyl-2-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethyl]-
CID 109421
(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 163007424
[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 163080222
(4R)-4-[(2S,4bS,8aS)-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 163193706
3,3-Ethylenedioxycholest-5-ene
CID 193377
4a'-Methyl-3',4',4a',5',6',7'-hexahydro-1'h-spiro[1,3-dioxolane-2,2'-naphthalene]
CID 270622
(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
CID 76764548
(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 58100916
(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]
CID 54596714

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane (CID 134970790) is 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane is CC1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC1(C)OCCO1.
What is the InChIKey of 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane?
The InChIKey is RXRHVHDZHAADPD-RRSHCKCTSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-8-9-16-17(7-6-10-18(16,2)3)19(15,4)11-12-20(5)21-13-14-22-20/h7,15-16H,6,8-14H2,1-5H3/t15?,16-,19-/m0/s1.
What are the key properties of 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane?
2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane has a molecular weight of 306.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 134970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).