4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde

C33H53NO5 — CID 142407577

IUPAC4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
SMILESCC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1.CCC(C)C1CCC2(C)CC(C=O)C(=O)C(C)(C)C2O1
InChIInChI=1S/C17H28O3.C16H25NO2/c1-6-11(2)13-7-8-17(5)9-12(10-18)14(19)16(3,4)15(17)20-13;1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h10-13,15H,6-9H2,1-5H3;9-10,12,14H,6-8H2,1-5H3
InChIKeyHSEUDPCFSUQSQU-UHFFFAOYSA-N
MW543.79 g/mol
LogP7.12
Rot. Bonds4

About 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde

4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde (PubChem CID 142407577) has the molecular formula C33H53NO5 and a molecular weight of 543.79 g/mol. Its IUPAC name is 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
PubChem CID142407577
Molecular FormulaC33H53NO5
Molecular Weight543.79 g/mol
Exact Mass543.39
IUPAC Name4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
SMILESCC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1.CCC(C)C1CCC2(C)CC(C=O)C(=O)C(C)(C)C2O1
InChIInChI=1S/C17H28O3.C16H25NO2/c1-6-11(2)13-7-8-17(5)9-12(10-18)14(19)16(3,4)15(17)20-13;1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h10-13,15H,6-9H2,1-5H3;9-10,12,14H,6-8H2,1-5H3
InChIKeyHSEUDPCFSUQSQU-UHFFFAOYSA-N
XLogP7.12
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The IUPAC name of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde (CID 142407577) is 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde.
What is the SMILES notation for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The canonical SMILES for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde is CC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1.CCC(C)C1CCC2(C)CC(C=O)C(=O)C(C)(C)C2O1.
What is the InChIKey of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
The InChIKey is HSEUDPCFSUQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C16H25NO2/c1-6-11(2)13-7-8-17(5)9-12(10-18)14(19)16(3,4)15(17)20-13;1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h10-13,15H,6-9H2,1-5H3;9-10,12,14H,6-8H2,1-5H3.
What are the key properties of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde?
4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde has a molecular weight of 543.79 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole;2-butan-2-yl-4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde is sourced from PubChem (CID 142407577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).