(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde

C14H18O4 — CID 90691904

IUPAC(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
SMILESC[C@]12CC(C=O)C(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9-10H,2-6,8H2,1H3/t10?,13-/m0/s1
InChIKeyMXJNQGFSGSQVLK-HQVZTVAUSA-N
MW250.29 g/mol
LogP1.63
Rot. Bonds1

About (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde

(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde (PubChem CID 90691904) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde.

Molecular Properties

Compound Name(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
PubChem CID90691904
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
SMILESC[C@]12CC(C=O)C(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9-10H,2-6,8H2,1H3/t10?,13-/m0/s1
InChIKeyMXJNQGFSGSQVLK-HQVZTVAUSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
CID 143797686
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595
9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91483573
CID 59809883
CID 59809883
SCHEMBL2077084
CID 59810282
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91607917
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(4R,4aR,8aR)-8a-methyl-4-prop-2-enylspiro[1,2,3,4,4a,5,6,7-octahydronaphthalene-8,2'-1,3-dioxolane];(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 165060025
tricyclo[6.3.0.01,5]undec-7-en-6-one
CID 13352001

Frequently Asked Questions

What is the IUPAC name of (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde?
The IUPAC name of (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde (CID 90691904) is (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde.
What is the SMILES notation for (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde?
The canonical SMILES for (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde is C[C@]12CC(C=O)C(=O)C=C1CCCC21OCCO1.
What is the InChIKey of (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde?
The InChIKey is MXJNQGFSGSQVLK-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9-10H,2-6,8H2,1H3/t10?,13-/m0/s1.
What are the key properties of (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde?
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde has a molecular weight of 250.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde is sourced from PubChem (CID 90691904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).