(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde

C16H24O4 — CID 122545197

IUPAC(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde
SMILESC=CC[C@@H]1O[C@@H](C=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C16H24O4/c1-3-7-12-11(2)14-15(13(10-17)18-12)20-16(19-14)8-5-4-6-9-16/h3,10-15H,1,4-9H2,2H3/t11-,12-,13-,14-,15?/m0/s1
InChIKeyXGUREVVVWUAURE-GBUDGIQGSA-N
MW280.36 g/mol
LogP2.61
Rot. Bonds3

About (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde

(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde (PubChem CID 122545197) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde.

Molecular Properties

Compound Name(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde
PubChem CID122545197
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde
SMILESC=CC[C@@H]1O[C@@H](C=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C16H24O4/c1-3-7-12-11(2)14-15(13(10-17)18-12)20-16(19-14)8-5-4-6-9-16/h3,10-15H,1,4-9H2,2H3/t11-,12-,13-,14-,15?/m0/s1
InChIKeyXGUREVVVWUAURE-GBUDGIQGSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde?
The IUPAC name of (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde (CID 122545197) is (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde.
What is the SMILES notation for (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde?
The canonical SMILES for (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde is C=CC[C@@H]1O[C@@H](C=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C.
What is the InChIKey of (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde?
The InChIKey is XGUREVVVWUAURE-GBUDGIQGSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-7-12-11(2)14-15(13(10-17)18-12)20-16(19-14)8-5-4-6-9-16/h3,10-15H,1,4-9H2,2H3/t11-,12-,13-,14-,15?/m0/s1.
What are the key properties of (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde?
(4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde has a molecular weight of 280.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-carbaldehyde is sourced from PubChem (CID 122545197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).