(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde

C14H20O3 — CID 135045495

IUPAC(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde
SMILESC[C@@]12CC3(CC[C@H]1[C@@H](C=O)[C@H]1C[C@H]12)OCCO3
InChIInChI=1S/C14H20O3/c1-13-8-14(16-4-5-17-14)3-2-11(13)10(7-15)9-6-12(9)13/h7,9-12H,2-6,8H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyMZBFAZNNKIVJEK-KSSYENDESA-N
MW236.31 g/mol
LogP2.00
Rot. Bonds1

About (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde

(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde (PubChem CID 135045495) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde.

Molecular Properties

Compound Name(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde
PubChem CID135045495
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde
SMILESC[C@@]12CC3(CC[C@H]1[C@@H](C=O)[C@H]1C[C@H]12)OCCO3
InChIInChI=1S/C14H20O3/c1-13-8-14(16-4-5-17-14)3-2-11(13)10(7-15)9-6-12(9)13/h7,9-12H,2-6,8H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyMZBFAZNNKIVJEK-KSSYENDESA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
CID 53440507
(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde
CID 130227781
(1'S,6'R)-1'-methylspiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 125482825
12,12-dimethyl-7,10-dioxadispiro[2.2.46.23]dodecane
CID 175914993
bis(2-methylpropyl)alumane;1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 160644145
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
CID 125031439
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
CID 22841580
(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13304985
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023

Frequently Asked Questions

What is the IUPAC name of (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde?
The IUPAC name of (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde (CID 135045495) is (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde.
What is the SMILES notation for (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde?
The canonical SMILES for (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde is C[C@@]12CC3(CC[C@H]1[C@@H](C=O)[C@H]1C[C@H]12)OCCO3.
What is the InChIKey of (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde?
The InChIKey is MZBFAZNNKIVJEK-KSSYENDESA-N. The full InChI is InChI=1S/C14H20O3/c1-13-8-14(16-4-5-17-14)3-2-11(13)10(7-15)9-6-12(9)13/h7,9-12H,2-6,8H2,1H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde?
(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde is sourced from PubChem (CID 135045495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).