(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde

C21H32O4 — CID 10980969

IUPAC(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2[C@@H]1CCCC[C@H]1C=O
InChIInChI=1S/C21H32O4/c1-14-10-11-21(19(2,3)17(14)13-23)18(24-20(4,5)25-21)16-9-7-6-8-15(16)12-22/h12-13,15-16,18H,6-11H2,1-5H3/t15-,16+,18-,21+/m0/s1
InChIKeyOEWMOBBCXJSCCV-ONFYXGJMSA-N
MW348.48 g/mol
LogP4.22
Rot. Bonds3

About (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde

(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde (PubChem CID 10980969) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
PubChem CID10980969
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2[C@@H]1CCCC[C@H]1C=O
InChIInChI=1S/C21H32O4/c1-14-10-11-21(19(2,3)17(14)13-23)18(24-20(4,5)25-21)16-9-7-6-8-15(16)12-22/h12-13,15-16,18H,6-11H2,1-5H3/t15-,16+,18-,21+/m0/s1
InChIKeyOEWMOBBCXJSCCV-ONFYXGJMSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde?
The IUPAC name of (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde (CID 10980969) is (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde.
What is the SMILES notation for (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde?
The canonical SMILES for (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde is CC1=C(C=O)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2[C@@H]1CCCC[C@H]1C=O.
What is the InChIKey of (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde?
The InChIKey is OEWMOBBCXJSCCV-ONFYXGJMSA-N. The full InChI is InChI=1S/C21H32O4/c1-14-10-11-21(19(2,3)17(14)13-23)18(24-20(4,5)25-21)16-9-7-6-8-15(16)12-22/h12-13,15-16,18H,6-11H2,1-5H3/t15-,16+,18-,21+/m0/s1.
What are the key properties of (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde?
(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde has a molecular weight of 348.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde is sourced from PubChem (CID 10980969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).