(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde

C14H22O3 — CID 143238712

IUPAC(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde
SMILESCCOC1(OC)CCC[C@@]2(C=C(C=O)CC2)C1
InChIInChI=1S/C14H22O3/c1-3-17-14(16-2)7-4-6-13(11-14)8-5-12(9-13)10-15/h9-10H,3-8,11H2,1-2H3/t13-,14?/m1/s1
InChIKeyJBMKCTNDEZRYSA-KWCCSABGSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds4

About (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde

(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde (PubChem CID 143238712) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde.

Molecular Properties

Compound Name(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde
PubChem CID143238712
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde
SMILESCCOC1(OC)CCC[C@@]2(C=C(C=O)CC2)C1
InChIInChI=1S/C14H22O3/c1-3-17-14(16-2)7-4-6-13(11-14)8-5-12(9-13)10-15/h9-10H,3-8,11H2,1-2H3/t13-,14?/m1/s1
InChIKeyJBMKCTNDEZRYSA-KWCCSABGSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one
CID 10680664
(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10704259
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
CID 58661764
(5R)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
CID 58687888
1,4-Dioxa-dispiro[4.1.4.3]tetradec-8-ene-9-carbaldehyde
CID 72385634
8-Oxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
CID 87893734
6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
CID 142398027
(7S)-1,4-dioxadispiro[4.1.57.35]pentadec-9-ene-10-carbaldehyde;ethane
CID 143238722

Frequently Asked Questions

What is the IUPAC name of (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde?
The IUPAC name of (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde (CID 143238712) is (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde.
What is the SMILES notation for (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde?
The canonical SMILES for (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde is CCOC1(OC)CCC[C@@]2(C=C(C=O)CC2)C1.
What is the InChIKey of (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde?
The InChIKey is JBMKCTNDEZRYSA-KWCCSABGSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-14(16-2)7-4-6-13(11-14)8-5-12(9-13)10-15/h9-10H,3-8,11H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde?
(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde is sourced from PubChem (CID 143238712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).