(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]

C18H28O4 — CID 134979581

IUPAC(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]
SMILESC[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C)OCCO2
InChIInChI=1S/C18H28O4/c1-13-10-18(21-8-9-22-18)12-14-4-5-15(11-16(13,14)2)17(3)19-6-7-20-17/h4,13,15H,5-12H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeySEIJKRAFTMQRMB-BMFZPTHFSA-N
MW308.42 g/mol
LogP3.27
Rot. Bonds1

About (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]

(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] (PubChem CID 134979581) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane].

Molecular Properties

Compound Name(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]
PubChem CID134979581
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]
SMILESC[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C)OCCO2
InChIInChI=1S/C18H28O4/c1-13-10-18(21-8-9-22-18)12-14-4-5-15(11-16(13,14)2)17(3)19-6-7-20-17/h4,13,15H,5-12H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeySEIJKRAFTMQRMB-BMFZPTHFSA-N
XLogP3.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] with MolForge

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Related Compounds

(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
Pregn-5-ene-3,20-dione, cyclic 3,20-bis(1,2-ethanediyl acetal)
CID 12135032
4a'-Methyl-3',4',4a',5',6',7'-hexahydro-1'h-spiro[1,3-dioxolane-2,2'-naphthalene]
CID 270622
Spiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane], 1,8,8-trimethyl-
CID 376764
(4aR,8aS)-4a,6,7-trimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 11075427
(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 13260718
(4'aR,8'aS)-7'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
CID 15455778
2-(((1S,4aS,8aR)-5,5,8a-trimethyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)methyl)-1,3-dioxolane
CID 127054633
(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane
CID 134840694
CID 134874127
CID 134874127
4b-Methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol
CID 134874981
(4R,4aR,6R)-4-methyl-6-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carbaldehyde
CID 134889095

Frequently Asked Questions

What is the IUPAC name of (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]?
The IUPAC name of (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] (CID 134979581) is (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane].
What is the SMILES notation for (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]?
The canonical SMILES for (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] is C[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C)OCCO2.
What is the InChIKey of (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]?
The InChIKey is SEIJKRAFTMQRMB-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H28O4/c1-13-10-18(21-8-9-22-18)12-14-4-5-15(11-16(13,14)2)17(3)19-6-7-20-17/h4,13,15H,5-12H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]?
(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] has a molecular weight of 308.42 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane] is sourced from PubChem (CID 134979581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).