(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

C18H26O5 — CID 134889095

IUPAC(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
SMILESC[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C=O)OCCO2
InChIInChI=1S/C18H26O5/c1-13-9-18(22-7-8-23-18)11-15-4-3-14(10-17(13,15)12-19)16(2)20-5-6-21-16/h4,12-14H,3,5-11H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyVXSGLEJRGCXASG-CKEIUWERSA-N
MW322.40 g/mol
LogP2.44
Rot. Bonds2

About (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

(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 (PubChem CID 134889095) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134889095
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(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
SMILESC[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C=O)OCCO2
InChIInChI=1S/C18H26O5/c1-13-9-18(22-7-8-23-18)11-15-4-3-14(10-17(13,15)12-19)16(2)20-5-6-21-16/h4,12-14H,3,5-11H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyVXSGLEJRGCXASG-CKEIUWERSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12564303
(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14315381
(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
CID 134870494
4'b-Methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione
CID 134922571
(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
(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde
CID 139091627
(4'aS,8'aS)-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-one
CID 166444758
(3'aR,9'aS)-1'-(fluoromethyl)-3'a-methylspiro[1,3-dioxolane-2,6'-5,7,8,8a,9,9a-hexahydro-1H-benzo[f][2]benzofuran]-3'-one
CID 143261766
(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
CID 15000000
CID 13370499
CID 13370499
(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde
CID 14695939

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC2(CC3=CC[C@@H](C4(C)OCCO4)C[C@]31C=O)OCCO2.
What is the InChIKey of (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?
The InChIKey is VXSGLEJRGCXASG-CKEIUWERSA-N. The full InChI is InChI=1S/C18H26O5/c1-13-9-18(22-7-8-23-18)11-15-4-3-14(10-17(13,15)12-19)16(2)20-5-6-21-16/h4,12-14H,3,5-11H2,1-2H3/t13-,14-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 322.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134889095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).