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

C20H34O2 — CID 11587586

IUPAC2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESC[C@@H]1CC[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+/m1/s1
InChIKeyRXRHVHDZHAADPD-GJYPPUQNSA-N
MW306.49 g/mol
LogP5.33
Rot. Bonds3

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

2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane (PubChem CID 11587586) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[2-[(1S,2R,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,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
PubChem CID11587586
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESC[C@@H]1CC[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+/m1/s1
InChIKeyRXRHVHDZHAADPD-GJYPPUQNSA-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,2R,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

(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 10738577
methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163042968
[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23241292
sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23666091
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 11109108
[(2S)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate
CID 163068302
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162884184
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(3'R,4'S,8'S)-8'-(methoxymethoxymethyl)-3',4',8'-trimethyl-4'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-2,3,5,7-tetrahydro-1H-naphthalene]
CID 101225993
2-methyl-2-propyl-1,3,6-trioxocane
CID 89306416

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2R,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,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane (CID 11587586) is 2-[2-[(1S,2R,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,2R,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,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane is C[C@@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC1(C)OCCO1.
What is the InChIKey of 2-[2-[(1S,2R,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-GJYPPUQNSA-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+/m1/s1.
What are the key properties of 2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane?
2-[2-[(1S,2R,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,2R,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 11587586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).