(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde

C17H26O3 — CID 59954548

IUPAC(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde
SMILESC=C1C(C=O)CC[C@]2(C)CC[C@](O)(C(C)(C)C)[C@H]3O[C@]132
InChIInChI=1S/C17H26O3/c1-11-12(10-18)6-7-15(5)8-9-16(19,14(2,3)4)13-17(11,15)20-13/h10,12-13,19H,1,6-9H2,2-5H3/t12?,13-,15-,16-,17-/m1/s1
InChIKeyCHLCRPKWWZNXLQ-UJYGPIMOSA-N
MW278.39 g/mol
LogP2.87
Rot. Bonds1

About (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde

(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde (PubChem CID 59954548) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde.

Molecular Properties

Compound Name(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde
PubChem CID59954548
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde
SMILESC=C1C(C=O)CC[C@]2(C)CC[C@](O)(C(C)(C)C)[C@H]3O[C@]132
InChIInChI=1S/C17H26O3/c1-11-12(10-18)6-7-15(5)8-9-16(19,14(2,3)4)13-17(11,15)20-13/h10,12-13,19H,1,6-9H2,2-5H3/t12?,13-,15-,16-,17-/m1/s1
InChIKeyCHLCRPKWWZNXLQ-UJYGPIMOSA-N
XLogP2.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde?
The IUPAC name of (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde (CID 59954548) is (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde.
What is the SMILES notation for (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde?
The canonical SMILES for (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde is C=C1C(C=O)CC[C@]2(C)CC[C@](O)(C(C)(C)C)[C@H]3O[C@]132.
What is the InChIKey of (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde?
The InChIKey is CHLCRPKWWZNXLQ-UJYGPIMOSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-12(10-18)6-7-15(5)8-9-16(19,14(2,3)4)13-17(11,15)20-13/h10,12-13,19H,1,6-9H2,2-5H3/t12?,13-,15-,16-,17-/m1/s1.
What are the key properties of (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde?
(1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde has a molecular weight of 278.39 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,4aR,8aR)-2-tert-butyl-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxirene-7-carbaldehyde is sourced from PubChem (CID 59954548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).